(6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C25H24ClN3O — CID 118291184

IUPAC(6aS,7S,10aS)-2-anilino-4-chloro-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(Nc4ccccc4)nc(Cl)c3CC[C@@H]12
InChIInChI=1S/C25H24ClN3O/c1-16-20-13-12-19-22(25(20,15-14-21(16)30)17-8-4-2-5-9-17)28-24(29-23(19)26)27-18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3,(H,27,28,29)/t16-,20-,25+/m0/s1
InChIKeyDNCLSTPIFXQNSV-RGIAPHJHSA-N
MW417.94 g/mol
LogP5.72
Rot. Bonds3

About (6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 118291184) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is (6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
PubChem CID118291184
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name(6aS,7S,10aS)-2-anilino-4-chloro-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(Nc4ccccc4)nc(Cl)c3CC[C@@H]12
InChIInChI=1S/C25H24ClN3O/c1-16-20-13-12-19-22(25(20,15-14-21(16)30)17-8-4-2-5-9-17)28-24(29-23(19)26)27-18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3,(H,27,28,29)/t16-,20-,25+/m0/s1
InChIKeyDNCLSTPIFXQNSV-RGIAPHJHSA-N
XLogP5.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 118291184) is (6aS,7S,10aS)-2-anilino-4-chloro-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-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S,10aS)-2-anilino-4-chloro-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(Nc4ccccc4)nc(Cl)c3CC[C@@H]12.
What is the InChIKey of (6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The InChIKey is DNCLSTPIFXQNSV-RGIAPHJHSA-N. The full InChI is InChI=1S/C25H24ClN3O/c1-16-20-13-12-19-22(25(20,15-14-21(16)30)17-8-4-2-5-9-17)28-24(29-23(19)26)27-18-10-6-3-7-11-18/h2-11,16,20H,12-15H2,1H3,(H,27,28,29)/t16-,20-,25+/m0/s1.
What are the key properties of (6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
(6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 417.94 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-2-anilino-4-chloro-7-methyl-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 118291184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).