(6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C31H26F2N4O — CID 135132003

IUPAC(6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)c2cccc(F)c2n1
InChIInChI=1S/C31H26F2N4O/c1-16-13-22(19-8-6-10-25(33)27(19)35-16)30-36-26(20-7-4-5-9-24(20)32)21-11-12-23-17(2)28-18(15-34-38-28)14-31(23,3)29(21)37-30/h4-10,13,15,17,23H,11-12,14H2,1-3H3/t17-,23-,31-/m1/s1
InChIKeyPUPJGCFEBYDNSD-IONWTPBRSA-N
MW508.57 g/mol
LogP7.11
Rot. Bonds2

About (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 135132003) has the molecular formula C31H26F2N4O and a molecular weight of 508.57 g/mol. Its IUPAC name is (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID135132003
Molecular FormulaC31H26F2N4O
Molecular Weight508.57 g/mol
Exact Mass508.21
IUPAC Name(6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)c2cccc(F)c2n1
InChIInChI=1S/C31H26F2N4O/c1-16-13-22(19-8-6-10-25(33)27(19)35-16)30-36-26(20-7-4-5-9-24(20)32)21-11-12-23-17(2)28-18(15-34-38-28)14-31(23,3)29(21)37-30/h4-10,13,15,17,23H,11-12,14H2,1-3H3/t17-,23-,31-/m1/s1
InChIKeyPUPJGCFEBYDNSD-IONWTPBRSA-N
XLogP7.11
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 135132003) is (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)c2cccc(F)c2n1.
What is the InChIKey of (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is PUPJGCFEBYDNSD-IONWTPBRSA-N. The full InChI is InChI=1S/C31H26F2N4O/c1-16-13-22(19-8-6-10-25(33)27(19)35-16)30-36-26(20-7-4-5-9-24(20)32)21-11-12-23-17(2)28-18(15-34-38-28)14-31(23,3)29(21)37-30/h4-10,13,15,17,23H,11-12,14H2,1-3H3/t17-,23-,31-/m1/s1.
What are the key properties of (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 508.57 g/mol, XLogP of 7.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11aR)-2-(8-fluoro-2-methylquinolin-4-yl)-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 135132003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).