(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)

C103H92F3N15O4 — CID 160635877

IUPAC(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cccc(C(C)C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C33H30N4O.C28H22F3N3O.2C21H20N4O/c1-19(2)21-9-8-10-22(17-21)29-25-13-14-26-20(3)30(38)28(34-5)18-33(26,4)31(25)37-32(36-29)24-15-16-35-27-12-7-6-11-23(24)27;1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35;2*1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h6-12,15-20,26H,13-14H2,1-4H3;4-12,15-16,21H,13-14H2,1-2H3;2*7-12,16H,5-6H2,1-3H3/t20-,26-,33-;16-,21-,27-;2*12-,16-,21-/m1111/s1
InChIKeyRINKEXWWIZWGDD-GEXCBNJTSA-N
MW1660.96 g/mol
LogP21.37
Rot. Bonds7

About (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)

(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) (PubChem CID 160635877) has the molecular formula C103H92F3N15O4 and a molecular weight of 1660.96 g/mol. Its IUPAC name is (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one).

Molecular Properties

Compound Name(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)
PubChem CID160635877
Molecular FormulaC103H92F3N15O4
Molecular Weight1660.96 g/mol
Exact Mass1659.74
IUPAC Name(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cccc(C(C)C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C33H30N4O.C28H22F3N3O.2C21H20N4O/c1-19(2)21-9-8-10-22(17-21)29-25-13-14-26-20(3)30(38)28(34-5)18-33(26,4)31(25)37-32(36-29)24-15-16-35-27-12-7-6-11-23(24)27;1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35;2*1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h6-12,15-20,26H,13-14H2,1-4H3;4-12,15-16,21H,13-14H2,1-2H3;2*7-12,16H,5-6H2,1-3H3/t20-,26-,33-;16-,21-,27-;2*12-,16-,21-/m1111/s1
InChIKeyRINKEXWWIZWGDD-GEXCBNJTSA-N
XLogP21.37
TPSA227.51 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.96
LogP ≤ 521.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aR,7R,10aS)-4-(4-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131200
(6aS,10aR)-4-(2-fluorophenyl)-7,7,10a-trimethyl-8-oxo-2-quinolin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 135131274
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131593
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-2,4-dipyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131939
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131962
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132052
(6aR,7R,10aS)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378233
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502849
(6aR,7R,10aS)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502872
(6aR,7R,10aS)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 146502912
(6aR,7R,10aS)-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 156016958
(6aR,7R,10aS)-2-[2-(fluoromethyl)-4-pyridinyl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 156018128

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?
The IUPAC name of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) (CID 160635877) is (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one).
What is the SMILES notation for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?
The canonical SMILES for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4cccc(C(C)C)c4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?
The InChIKey is RINKEXWWIZWGDD-GEXCBNJTSA-N. The full InChI is InChI=1S/C33H30N4O.C28H22F3N3O.2C21H20N4O/c1-19(2)21-9-8-10-22(17-21)29-25-13-14-26-20(3)30(38)28(34-5)18-33(26,4)31(25)37-32(36-29)24-15-16-35-27-12-7-6-11-23(24)27;1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35;2*1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h6-12,15-20,26H,13-14H2,1-4H3;4-12,15-16,21H,13-14H2,1-2H3;2*7-12,16H,5-6H2,1-3H3/t20-,26-,33-;16-,21-,27-;2*12-,16-,21-/m1111/s1.
What are the key properties of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?
(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) has a molecular weight of 1660.96 g/mol, XLogP of 21.37, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-propan-2-ylphenyl)-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) is sourced from PubChem (CID 160635877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).