(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C30H26FN5O — CID 118291710

IUPAC(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2ccc(-c3ccn[nH]3)cc2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C30H26FN5O/c1-17-25-12-11-24-27(20-5-3-19(4-6-20)26-13-14-32-36-26)34-18(2)35-29(24)30(25,15-21-16-33-37-28(17)21)22-7-9-23(31)10-8-22/h3-10,13-14,16-17,25H,11-12,15H2,1-2H3,(H,32,36)/t17-,25-,30+/m0/s1
InChIKeyHKBPPRNZQLFQSD-LWLGHBPASA-N
MW491.57 g/mol
LogP6.18
Rot. Bonds3

About (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118291710) has the molecular formula C30H26FN5O and a molecular weight of 491.57 g/mol. Its IUPAC name is (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118291710
Molecular FormulaC30H26FN5O
Molecular Weight491.57 g/mol
Exact Mass491.21
IUPAC Name(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2ccc(-c3ccn[nH]3)cc2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C30H26FN5O/c1-17-25-12-11-24-27(20-5-3-19(4-6-20)26-13-14-32-36-26)34-18(2)35-29(24)30(25,15-21-16-33-37-28(17)21)22-7-9-23(31)10-8-22/h3-10,13-14,16-17,25H,11-12,15H2,1-2H3,(H,32,36)/t17-,25-,30+/m0/s1
InChIKeyHKBPPRNZQLFQSD-LWLGHBPASA-N
XLogP6.18
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6aS,7S,11aS)-7-methyl-N,11a-diphenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 118291856
5-[(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]-1H-pyrimidine-2,4-dione
CID 118290966
(6aS,7S,11aS)-4-(3H-benzimidazol-5-yl)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291034
(6aS,7S,11aS)-11a-(3-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291157
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-2-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291204
(6aS,7S,11aS)-11a-(3-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291228
(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291551
(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291672
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291845
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291884
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-quinolin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131081
(6aR,7R,11aR)-4-(2-fluorophenyl)-2-isoquinolin-5-yl-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 135131196

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118291710) is (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is Cc1nc(-c2ccc(-c3ccn[nH]3)cc2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is HKBPPRNZQLFQSD-LWLGHBPASA-N. The full InChI is InChI=1S/C30H26FN5O/c1-17-25-12-11-24-27(20-5-3-19(4-6-20)26-13-14-32-36-26)34-18(2)35-29(24)30(25,15-21-16-33-37-28(17)21)22-7-9-23(31)10-8-22/h3-10,13-14,16-17,25H,11-12,15H2,1-2H3,(H,32,36)/t17-,25-,30+/m0/s1.
What are the key properties of (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 491.57 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).