(6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C25H22F2N2O — CID 118291755

IUPAC(6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3nc(-c4c(F)cccc4F)ncc3CC[C@@H]12
InChIInChI=1S/C25H22F2N2O/c1-15-18-11-10-16-14-28-24(22-19(26)8-5-9-20(22)27)29-23(16)25(18,13-12-21(15)30)17-6-3-2-4-7-17/h2-9,14-15,18H,10-13H2,1H3/t15-,18-,25+/m0/s1
InChIKeyDCUSDUILAZFPNV-NNSISHGFSA-N
MW404.46 g/mol
LogP5.27
Rot. Bonds2

About (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 118291755) has the molecular formula C25H22F2N2O and a molecular weight of 404.46 g/mol. Its IUPAC name is (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
PubChem CID118291755
Molecular FormulaC25H22F2N2O
Molecular Weight404.46 g/mol
Exact Mass404.17
IUPAC Name(6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESC[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3nc(-c4c(F)cccc4F)ncc3CC[C@@H]12
InChIInChI=1S/C25H22F2N2O/c1-15-18-11-10-16-14-28-24(22-19(26)8-5-9-20(22)27)29-23(16)25(18,13-12-21(15)30)17-6-3-2-4-7-17/h2-9,14-15,18H,10-13H2,1H3/t15-,18-,25+/m0/s1
InChIKeyDCUSDUILAZFPNV-NNSISHGFSA-N
XLogP5.27
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-2,10a-diphenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 118291702
(6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 118291184
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175177130
(6aS,7S,10aS)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydro-1H-benzo[h]quinazoline-2,4,8-trione
CID 118291605
(5aS,6S,9aS)-3-bromo-6-methyl-9a-phenyl-4,5,5a,6,8,9-hexahydro-1H-benzo[g]indazol-7-one
CID 118291116
(6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118290956
(6aS,7S,10aR)-2-(5-bromo-2-hydroxyphenyl)-7-methyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175188875
(6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 118291428
(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 118291989
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 135131608
3-[(6aS,7S,10aR)-9-cyano-7-methyl-8-oxo-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]benzoic acid
CID 118291739
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(4-methylpiperazin-1-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 135131859

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 118291755) is (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is C[C@@H]1C(=O)CC[C@]2(c3ccccc3)c3nc(-c4c(F)cccc4F)ncc3CC[C@@H]12.
What is the InChIKey of (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The InChIKey is DCUSDUILAZFPNV-NNSISHGFSA-N. The full InChI is InChI=1S/C25H22F2N2O/c1-15-18-11-10-16-14-28-24(22-19(26)8-5-9-20(22)27)29-23(16)25(18,13-12-21(15)30)17-6-3-2-4-7-17/h2-9,14-15,18H,10-13H2,1H3/t15-,18-,25+/m0/s1.
What are the key properties of (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
(6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 404.46 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 118291755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).