(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C144H116F5N21O6 — CID 165022363

About (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 165022363) has the molecular formula C144H116F5N21O6 and a molecular weight of 2331.64 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 165022363
• Molecular Formula: C144H116F5N21O6
• Molecular Weight: 2331.64 g/mol
• Exact Mass: 2329.93
• IUPAC Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(-c5ccccc5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4F)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cncc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cnn5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C32H25FN4O.C30H23FN4O.C28H22FN5O.C28H26N4O2.C26H20F2N4O/c1-19-24-14-13-23-28(22-11-7-8-12-25(22)33)36-31(37-30(23)32(24,2)18-27(34-3)29(19)38)21-15-16-35-26(17-21)20-9-5-4-6-10-20;1-17-23-13-12-21-26(20-10-6-7-11-24(20)31)34-29(22-16-33-15-18-8-4-5-9-19(18)22)35-28(21)30(23,2)14-25(32-3)27(17)36;1-16-20-12-11-18-24(17-8-4-5-9-21(17)29)32-27(19-15-31-34-13-7-6-10-23(19)34)33-26(18)28(20,2)14-22(30-3)25(16)35;1-16-21-12-11-20-25(28(21,2)15-23(29-3)24(16)33)31-26(32-27(20)34-17-7-6-8-17)19-13-14-30-22-10-5-4-9-18(19)22;1-14-18-9-8-17-22(15-6-4-5-7-19(15)27)31-25(16-10-11-30-13-20(16)28)32-24(17)26(18,2)12-21(29-3)23(14)33/h4-12,15-19,24H,13-14H2,1-2H3;4-11,14-17,23H,12-13H2,1-2H3;4-10,13-16,20H,11-12H2,1-2H3;4-5,9-10,13-17,21H,6-8,11-12H2,1-2H3;4-7,10-14,18H,8-9H2,1-2H3/t19-,24-,32-;17-,23-,30-;16-,20-,28-;16-,21-,28-;14-,18-,26-/m11111/s1
• InChIKey: LIZBDZMAXOMSAP-RJEFRURBSA-N
• XLogP: 29.42
• TPSA: 314.14 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2331.64
LogP ≤ 5	29.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 165022363) is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(-c5ccccc5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4F)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cncc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cnn5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is LIZBDZMAXOMSAP-RJEFRURBSA-N. The full InChI is InChI=1S/C32H25FN4O.C30H23FN4O.C28H22FN5O.C28H26N4O2.C26H20F2N4O/c1-19-24-14-13-23-28(22-11-7-8-12-25(22)33)36-31(37-30(23)32(24,2)18-27(34-3)29(19)38)21-15-16-35-26(17-21)20-9-5-4-6-10-20;1-17-23-13-12-21-26(20-10-6-7-11-24(20)31)34-29(22-16-33-15-18-8-4-5-9-19(18)22)35-28(21)30(23,2)14-25(32-3)27(17)36;1-16-20-12-11-18-24(17-8-4-5-9-21(17)29)32-27(19-15-31-34-13-7-6-10-23(19)34)33-26(18)28(20,2)14-22(30-3)25(16)35;1-16-21-12-11-20-25(28(21,2)15-23(29-3)24(16)33)31-26(32-27(20)34-17-7-6-8-17)19-13-14-30-22-10-5-4-9-18(19)22;1-14-18-9-8-17-22(15-6-4-5-7-19(15)27)31-25(16-10-11-30-13-20(16)28)32-24(17)26(18,2)12-21(29-3)23(14)33/h4-12,15-19,24H,13-14H2,1-2H3;4-11,14-17,23H,12-13H2,1-2H3;4-10,13-16,20H,11-12H2,1-2H3;4-5,9-10,13-17,21H,6-8,11-12H2,1-2H3;4-7,10-14,18H,8-9H2,1-2H3/t19-,24-,32-;17-,23-,30-;16-,20-,28-;16-,21-,28-;14-,18-,26-/m11111/s1.

What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 2331.64 g/mol, XLogP of 29.42, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-pyrazolo[1,5-a]pyridin-3-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 165022363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).