(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C164H137F5N20O5 — CID 157314787

About (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 157314787) has the molecular formula C164H137F5N20O5 and a molecular weight of 2563.02 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 157314787
• Molecular Formula: C164H137F5N20O5
• Molecular Weight: 2563.02 g/mol
• Exact Mass: 2561.10
• IUPAC Name: (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](CC=C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](CCC)C1=O.[C-]#[N+]C1=C[C@@]2(CCC(C)C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2CC1=O.[C-]#[N+]C1=C[C@@]2(c3ccccc3)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(c3ccccc3)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C35H25FN4O.C34H27FN4O.C33H29FN4O.C31H29FN4O.C31H27FN4O/c1-21-27-17-16-26-31(25-13-6-8-14-28(25)36)39-34(24-18-19-38-29-15-9-7-12-23(24)29)40-33(26)35(27,20-30(37-2)32(21)41)22-10-4-3-5-11-22;1-20-26-15-14-25-30(24-10-6-7-11-27(24)35)38-33(22-16-17-37-28(18-22)21-12-13-21)39-32(25)34(26,19-29(36-2)31(20)40)23-8-4-3-5-9-23;1-20(2)14-16-33-19-28(35-3)29(39)18-21(33)12-13-25-30(24-9-4-6-10-26(24)34)37-32(38-31(25)33)23-15-17-36-27-11-7-5-8-22(23)27;2*1-4-7-20-23-13-12-22-27(21-8-5-6-9-24(21)32)35-30(19-14-15-34-25(16-19)18-10-11-18)36-29(22)31(23,2)17-26(33-3)28(20)37/h3-15,18-21,27H,16-17H2,1H3;3-11,16-21,26H,12-15H2,1H3;4-11,15,17,19-21H,12-14,16,18H2,1-2H3;5-6,8-9,14-18,20,23H,4,7,10-13H2,1-2H3;4-6,8-9,14-18,20,23H,1,7,10-13H2,2H3/t21-,27-,35+;20-,26-,34+;21-,33-;2*20-,23-,31-/m11111/s1
• InChIKey: BDLSRABHMSJSGW-MDOJNHLYSA-N
• XLogP: 35.44
• TPSA: 300.50 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2563.02
LogP ≤ 5	35.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 157314787) is (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](CC=C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](CCC)C1=O.[C-]#[N+]C1=C[C@@]2(CCC(C)C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2CC1=O.[C-]#[N+]C1=C[C@@]2(c3ccccc3)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(c3ccccc3)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is BDLSRABHMSJSGW-MDOJNHLYSA-N. The full InChI is InChI=1S/C35H25FN4O.C34H27FN4O.C33H29FN4O.C31H29FN4O.C31H27FN4O/c1-21-27-17-16-26-31(25-13-6-8-14-28(25)36)39-34(24-18-19-38-29-15-9-7-12-23(24)29)40-33(26)35(27,20-30(37-2)32(21)41)22-10-4-3-5-11-22;1-20-26-15-14-25-30(24-10-6-7-11-27(24)35)38-33(22-16-17-37-28(18-22)21-12-13-21)39-32(25)34(26,19-29(36-2)31(20)40)23-8-4-3-5-9-23;1-20(2)14-16-33-19-28(35-3)29(39)18-21(33)12-13-25-30(24-9-4-6-10-26(24)34)37-32(38-31(25)33)23-15-17-36-27-11-7-5-8-22(23)27;2*1-4-7-20-23-13-12-22-27(21-8-5-6-9-24(21)32)35-30(19-14-15-34-25(16-19)18-10-11-18)36-29(22)31(23,2)17-26(33-3)28(20)37/h3-15,18-21,27H,16-17H2,1H3;3-11,16-21,26H,12-15H2,1H3;4-11,15,17,19-21H,12-14,16,18H2,1-2H3;5-6,8-9,14-18,20,23H,4,7,10-13H2,1-2H3;4-6,8-9,14-18,20,23H,1,7,10-13H2,2H3/t21-,27-,35+;20-,26-,34+;21-,33-;2*20-,23-,31-/m11111/s1.

What are the key properties of (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 2563.02 g/mol, XLogP of 35.44, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-prop-2-enyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-10a-methyl-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,10aS)-4-(2-fluorophenyl)-9-isocyano-10a-(3-methylbutyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 157314787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).