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

C33H27FN4O3 — CID 135132095

IUPAC[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C33H27FN4O3/c1-18-26-13-12-24-29(23-9-4-6-10-27(23)34)37-32(38-31(24)33(26,3)15-20(16-35)30(18)40)25-14-21(17-41-19(2)39)36-28-11-7-5-8-22(25)28/h4-11,14-15,18,26H,12-13,17H2,1-3H3/t18-,26-,33-/m1/s1
InChIKeyACSSPXHYVQWMCQ-UKFAVWDMSA-N
MW546.60 g/mol
LogP6.05
Rot. Bonds4

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

[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate (PubChem CID 135132095) has the molecular formula C33H27FN4O3 and a molecular weight of 546.60 g/mol. Its IUPAC name is [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate
PubChem CID135132095
Molecular FormulaC33H27FN4O3
Molecular Weight546.60 g/mol
Exact Mass546.21
IUPAC Name[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C33H27FN4O3/c1-18-26-13-12-24-29(23-9-4-6-10-27(23)34)37-32(38-31(24)33(26,3)15-20(16-35)30(18)40)25-14-21(17-41-19(2)39)36-28-11-7-5-8-22(25)28/h4-11,14-15,18,26H,12-13,17H2,1-3H3/t18-,26-,33-/m1/s1
InChIKeyACSSPXHYVQWMCQ-UKFAVWDMSA-N
XLogP6.05
TPSA105.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate?
The IUPAC name of [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate (CID 135132095) is [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate.
What is the SMILES notation for [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate?
The canonical SMILES for [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate is CC(=O)OCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1.
What is the InChIKey of [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate?
The InChIKey is ACSSPXHYVQWMCQ-UKFAVWDMSA-N. The full InChI is InChI=1S/C33H27FN4O3/c1-18-26-13-12-24-29(23-9-4-6-10-27(23)34)37-32(38-31(24)33(26,3)15-20(16-35)30(18)40)25-14-21(17-41-19(2)39)36-28-11-7-5-8-22(25)28/h4-11,14-15,18,26H,12-13,17H2,1-3H3/t18-,26-,33-/m1/s1.
What are the key properties of [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate?
[4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate has a molecular weight of 546.60 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6aR,7R,10aS)-9-cyano-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]quinolin-2-yl]methyl acetate is sourced from PubChem (CID 135132095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).