(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C30H23FN4O — CID 153485508

IUPAC(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc5ncccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C30H23FN4O/c1-17-22-14-13-21-26(20-8-4-5-11-23(20)31)34-29(19-9-6-12-24-18(19)10-7-15-33-24)35-28(21)30(22,2)16-25(32-3)27(17)36/h4-12,15-17,22H,13-14H2,1-2H3/t17-,22-,30-/m1/s1
InChIKeyAKGFAPNODWHBHS-GATQBYJTSA-N
MW474.54 g/mol
LogP6.34
Rot. Bonds2

About (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485508) has the molecular formula C30H23FN4O and a molecular weight of 474.54 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID153485508
Molecular FormulaC30H23FN4O
Molecular Weight474.54 g/mol
Exact Mass474.19
IUPAC Name(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc5ncccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C30H23FN4O/c1-17-22-14-13-21-26(20-8-4-5-11-23(20)31)34-29(19-9-6-12-24-18(19)10-7-15-33-24)35-28(21)30(22,2)16-25(32-3)27(17)36/h4-12,15-17,22H,13-14H2,1-2H3/t17-,22-,30-/m1/s1
InChIKeyAKGFAPNODWHBHS-GATQBYJTSA-N
XLogP6.34
TPSA60.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 56.34
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-7,10a-dimethyl-2-quinolin-5-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
7-(4-fluorophenyl)-2-(4-phenylpiperazin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
CID 665531
2-(3,4-dihydroisoquinolin-2(1H)-yl)-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
CID 4602970
9-(2-aminopyrimidin-5-yl)-1-(4-fluoro-3-methylphenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350921
4-(4-Fluorophenyl)-7-(pyrimidin-5-ylmethyl)quinoline-2-carboxamide
CID 89544007
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

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485508) is (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cccc5ncccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is AKGFAPNODWHBHS-GATQBYJTSA-N. The full InChI is InChI=1S/C30H23FN4O/c1-17-22-14-13-21-26(20-8-4-5-11-23(20)31)34-29(19-9-6-12-24-18(19)10-7-15-33-24)35-28(21)30(22,2)16-25(32-3)27(17)36/h4-12,15-17,22H,13-14H2,1-2H3/t17-,22-,30-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 474.54 g/mol, XLogP of 6.34, 2 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-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).