(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C32H27FN4O — CID 135131326

IUPAC(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H27FN4O/c1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(21-12-15-27(34-17-21)20-8-4-3-5-9-20)37-30(24)32(25,2)16-22-18-35-38-29(19)22/h3-12,15,17-19,25H,13-14,16H2,1-2H3/t19-,25-,32-/m1/s1
InChIKeyYYXSBYBKNCSLEF-IVGURBJWSA-N
MW502.59 g/mol
LogP7.18
Rot. Bonds3

About (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 135131326) has the molecular formula C32H27FN4O and a molecular weight of 502.59 g/mol. Its IUPAC name is (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID135131326
Molecular FormulaC32H27FN4O
Molecular Weight502.59 g/mol
Exact Mass502.22
IUPAC Name(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H27FN4O/c1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(21-12-15-27(34-17-21)20-8-4-3-5-9-20)37-30(24)32(25,2)16-22-18-35-38-29(19)22/h3-12,15,17-19,25H,13-14,16H2,1-2H3/t19-,25-,32-/m1/s1
InChIKeyYYXSBYBKNCSLEF-IVGURBJWSA-N
XLogP7.18
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Related Compounds

7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 45483190
(6aR,7R,10aS)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378334
(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)-2-(2-fluorophenyl)-4-methoxy-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291144
(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-fluorophenyl)-7-methyl-11a-phenyl-4-propan-2-yloxy-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291272
(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

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 135131326) is (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccc(-c5ccccc5)nc4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is YYXSBYBKNCSLEF-IVGURBJWSA-N. The full InChI is InChI=1S/C32H27FN4O/c1-19-25-14-13-24-28(23-10-6-7-11-26(23)33)36-31(21-12-15-27(34-17-21)20-8-4-3-5-9-20)37-30(24)32(25,2)16-22-18-35-38-29(19)22/h3-12,15,17-19,25H,13-14,16H2,1-2H3/t19-,25-,32-/m1/s1.
What are the key properties of (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 502.59 g/mol, XLogP of 7.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(6-phenyl-3-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 135131326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).