(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

C35H25FN4O — CID 153485534

IUPAC(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(c3ccccc3)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C35H25FN4O/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/h3-15,18-21,27H,16-17H2,1H3/t21-,27-,35+/m1/s1
InChIKeySFGPMRYKLOLHGO-UZRFSFEASA-N
MW536.61 g/mol
LogP7.37
Rot. Bonds3

About (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)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485534) has the molecular formula C35H25FN4O and a molecular weight of 536.61 g/mol. Its IUPAC name is (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)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID153485534
Molecular FormulaC35H25FN4O
Molecular Weight536.61 g/mol
Exact Mass536.20
IUPAC Name(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(c3ccccc3)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C35H25FN4O/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/h3-15,18-21,27H,16-17H2,1H3/t21-,27-,35+/m1/s1
InChIKeySFGPMRYKLOLHGO-UZRFSFEASA-N
XLogP7.37
TPSA60.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

5-(2-Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4-Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide
CID 58829329
2-[(4,6-dimethylquinazolin-2-yl)amino]-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
CID 631488
(6aS,7S,10aS)-2-anilino-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 118291647
7-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
CID 665531
4-(4-Fluorophenyl)-7-(2-pyrimidin-5-ylethyl)quinoline-2-carboxamide
CID 89554880
IDH1 Inhibitor 2
CID 118290999
(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
(5aR,6R,9aS)-4-(2-fluorophenyl)-6,9a-dimethyl-7-oxo-2-quinolin-4-yl-5a,6-dihydro-5H-indeno[1,2-d]pyrimidine-8-carbonitrile
CID 135131546
(6aR,7R,10aS)-4-benzyl-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131555
(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)-2-(2-cyclopropyl-4-pyridinyl)-4-(2-fluorophenyl)-7-methyl-8-oxo-10a-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131618

Frequently Asked Questions

What is the IUPAC name of (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)-4-(2-fluorophenyl)-9-isocyano-7-methyl-10a-phenyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485534) is (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)-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)-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(c3ccccc3)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (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 SFGPMRYKLOLHGO-UZRFSFEASA-N. The full InChI is InChI=1S/C35H25FN4O/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/h3-15,18-21,27H,16-17H2,1H3/t21-,27-,35+/m1/s1.
What are the key properties of (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)-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 536.61 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 153485534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).