(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C32H32FN3O — CID 135131271

IUPAC(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESCC(C)c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C32H32FN3O/c1-18(2)27-17-23(20-9-6-8-12-26(20)34-27)31-35-29(21-10-5-7-11-25(21)33)22-13-14-24-19(3)28(37)15-16-32(24,4)30(22)36-31/h5-12,17-19,24H,13-16H2,1-4H3/t19-,24-,32-/m1/s1
InChIKeyZHRSKKICAWZMMC-MKEOQHBVSA-N
MW493.63 g/mol
LogP7.44
Rot. Bonds3

About (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 135131271) has the molecular formula C32H32FN3O and a molecular weight of 493.63 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
PubChem CID135131271
Molecular FormulaC32H32FN3O
Molecular Weight493.63 g/mol
Exact Mass493.25
IUPAC Name(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
SMILESCC(C)c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1
InChIInChI=1S/C32H32FN3O/c1-18(2)27-17-23(20-9-6-8-12-26(20)34-27)31-35-29(21-10-5-7-11-25(21)33)22-13-14-24-19(3)28(37)15-16-32(24,4)30(22)36-31/h5-12,17-19,24H,13-16H2,1-4H3/t19-,24-,32-/m1/s1
InChIKeyZHRSKKICAWZMMC-MKEOQHBVSA-N
XLogP7.44
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-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 (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 135131271) is (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is CC(C)c1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)CCC(=O)[C@H](C)[C@H]2CC3)c2ccccc2n1.
What is the InChIKey of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
The InChIKey is ZHRSKKICAWZMMC-MKEOQHBVSA-N. The full InChI is InChI=1S/C32H32FN3O/c1-18(2)27-17-23(20-9-6-8-12-26(20)34-27)31-35-29(21-10-5-7-11-25(21)33)22-13-14-24-19(3)28(37)15-16-32(24,4)30(22)36-31/h5-12,17-19,24H,13-16H2,1-4H3/t19-,24-,32-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 493.63 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 135131271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).