(6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C116H95F5N16O5S — CID 158824948

About (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 158824948) has the molecular formula C116H95F5N16O5S and a molecular weight of 1920.20 g/mol. Its IUPAC name is (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 158824948
• Molecular Formula: C116H95F5N16O5S
• Molecular Weight: 1920.20 g/mol
• Exact Mass: 1918.73
• IUPAC Name: (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(CC(C)=O)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5cc(F)ccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccc(C)cc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4sc(C)nc4C)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C31H25FN4O.C30H22F2N4O.C29H25FN4O2.C26H23FN4OS/c1-17-9-12-25-22(15-17)19(13-14-34-25)30-35-27(20-7-5-6-8-24(20)32)21-10-11-23-18(2)28(37)26(33-4)16-31(23,3)29(21)36-30;1-16-22-11-10-21-26(20-6-4-5-7-23(20)32)35-29(19-12-13-34-24-14-17(31)8-9-18(19)24)36-28(21)30(22,2)15-25(33-3)27(16)37;1-16(35)13-19-14-18(11-12-32-19)28-33-25(20-7-5-6-8-23(20)30)21-9-10-22-17(2)26(36)24(31-4)15-29(22,3)27(21)34-28;1-13-18-11-10-17-21(16-8-6-7-9-19(16)27)30-25(23-14(2)29-15(3)33-23)31-24(17)26(18,4)12-20(28-5)22(13)32/h5-9,12-16,18,23H,10-11H2,1-3H3;4-9,12-16,22H,10-11H2,1-2H3;5-8,11-12,14-15,17,22H,9-10,13H2,1-3H3;6-9,12-13,18H,10-11H2,1-4H3/t18-,23-,31-;16-,22-,30-;17-,22-,29-;13-,18-,26-/m1111/s1
• InChIKey: IWILPXFZYWMYEV-MVIXRFBWSA-N
• XLogP: 24.31
• TPSA: 257.47 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1920.20
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 158824948) is (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(CC(C)=O)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5cc(F)ccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccc(C)cc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4sc(C)nc4C)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is IWILPXFZYWMYEV-MVIXRFBWSA-N. The full InChI is InChI=1S/C31H25FN4O.C30H22F2N4O.C29H25FN4O2.C26H23FN4OS/c1-17-9-12-25-22(15-17)19(13-14-34-25)30-35-27(20-7-5-6-8-24(20)32)21-10-11-23-18(2)28(37)26(33-4)16-31(23,3)29(21)36-30;1-16-22-11-10-21-26(20-6-4-5-7-23(20)32)35-29(19-12-13-34-24-14-17(31)8-9-18(19)24)36-28(21)30(22,2)15-25(33-3)27(16)37;1-16(35)13-19-14-18(11-12-32-19)28-33-25(20-7-5-6-8-23(20)30)21-9-10-22-17(2)26(36)24(31-4)15-29(22,3)27(21)34-28;1-13-18-11-10-17-21(16-8-6-7-9-19(16)27)30-25(23-14(2)29-15(3)33-23)31-24(17)26(18,4)12-20(28-5)22(13)32/h5-9,12-16,18,23H,10-11H2,1-3H3;4-9,12-16,22H,10-11H2,1-2H3;5-8,11-12,14-15,17,22H,9-10,13H2,1-3H3;6-9,12-13,18H,10-11H2,1-4H3/t18-,23-,31-;16-,22-,30-;17-,22-,29-;13-,18-,26-/m1111/s1.

What are the key properties of (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 1920.20 g/mol, XLogP of 24.31, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(7-fluoroquinolin-4-yl)-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-(6-methylquinolin-4-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(2-oxopropyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 158824948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).