(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C122H109FN16O5 — CID 158687390

About (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 158687390) has the molecular formula C122H109FN16O5 and a molecular weight of 1898.32 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 158687390
• Molecular Formula: C122H109FN16O5
• Molecular Weight: 1898.32 g/mol
• Exact Mass: 1896.88
• IUPAC Name: (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5c4CCC5)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/2C32H28N4O.C29H25FN4O.C29H28N4O2/c1-18-9-8-10-21(15-18)28-23-13-14-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-12-7-6-11-22(24)26;1-18-10-12-21(13-11-18)28-23-14-15-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-9-7-6-8-22(24)26;1-16-21-12-11-20-25(19-7-4-5-9-22(19)30)33-28(18-13-14-32-23-10-6-8-17(18)23)34-27(20)29(21,2)15-24(31-3)26(16)35;1-16-14-21(19-10-5-6-11-23(19)31-16)27-32-26-20(28(33-27)35-18-8-7-9-18)12-13-22-17(2)25(34)24(30-4)15-29(22,26)3/h6-12,15-17,20,25H,13-14H2,1-4H3;6-13,16-17,20,25H,14-15H2,1-4H3;4-5,7,9,13-16,21H,6,8,10-12H2,1-2H3;5-6,10-11,14-15,17-18,22H,7-9,12-13H2,1-3H3/t2*20-,25-,32-;16-,21-,29-;17-,22-,29-/m1111/s1
• InChIKey: IFXIXKYBWNMJEP-PVIBNIMOSA-N
• XLogP: 25.08
• TPSA: 249.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.32
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 158687390) is (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-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-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(-c4cccc(C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cc(C)nc5ccccc45)nc(OC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5c4CCC5)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-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is IFXIXKYBWNMJEP-PVIBNIMOSA-N. The full InChI is InChI=1S/2C32H28N4O.C29H25FN4O.C29H28N4O2/c1-18-9-8-10-21(15-18)28-23-13-14-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-12-7-6-11-22(24)26;1-18-10-12-21(13-11-18)28-23-14-15-25-20(3)29(37)27(33-5)17-32(25,4)30(23)36-31(35-28)24-16-19(2)34-26-9-7-6-8-22(24)26;1-16-21-12-11-20-25(19-7-4-5-9-22(19)30)33-28(18-13-14-32-23-10-6-8-17(18)23)34-27(20)29(21,2)15-24(31-3)26(16)35;1-16-14-21(19-10-5-6-11-23(19)31-16)27-32-26-20(28(33-27)35-18-8-7-9-18)12-13-22-17(2)25(34)24(30-4)15-29(22,26)3/h6-12,15-17,20,25H,13-14H2,1-4H3;6-13,16-17,20,25H,14-15H2,1-4H3;4-5,7,9,13-16,21H,6,8,10-12H2,1-2H3;5-6,10-11,14-15,17-18,22H,7-9,12-13H2,1-3H3/t2*20-,25-,32-;16-,21-,29-;17-,22-,29-/m1111/s1.

What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1898.32 g/mol, XLogP of 25.08, 9 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-cyclobutyloxy-9-isocyano-7,10a-dimethyl-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 158687390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).