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

C32H27FN4O — CID 135131372

IUPAC(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccncc4-c4ccccc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H27FN4O/c1-19-26-13-12-24-28(23-10-6-7-11-27(23)33)36-31(22-14-15-34-18-25(22)20-8-4-3-5-9-20)37-30(24)32(26,2)16-21-17-35-38-29(19)21/h3-11,14-15,17-19,26H,12-13,16H2,1-2H3/t19-,26-,32-/m1/s1
InChIKeyPSOMXKFPGAMHGF-GHQHYSNESA-N
MW502.59 g/mol
LogP7.18
Rot. Bonds3

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

(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 135131372) 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-(3-phenyl-4-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-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID135131372
Molecular FormulaC32H27FN4O
Molecular Weight502.59 g/mol
Exact Mass502.22
IUPAC Name(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccncc4-c4ccccc4)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C32H27FN4O/c1-19-26-13-12-24-28(23-10-6-7-11-27(23)33)36-31(22-14-15-34-18-25(22)20-8-4-3-5-9-20)37-30(24)32(26,2)16-21-17-35-38-29(19)21/h3-11,14-15,17-19,26H,12-13,16H2,1-2H3/t19-,26-,32-/m1/s1
InChIKeyPSOMXKFPGAMHGF-GHQHYSNESA-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-(3-phenyl-4-pyridinyl)-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)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-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-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 135131372) is (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-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-(3-phenyl-4-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-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4ccncc4-c4ccccc4)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is PSOMXKFPGAMHGF-GHQHYSNESA-N. The full InChI is InChI=1S/C32H27FN4O/c1-19-26-13-12-24-28(23-10-6-7-11-27(23)33)36-31(22-14-15-34-18-25(22)20-8-4-3-5-9-20)37-30(24)32(26,2)16-21-17-35-38-29(19)21/h3-11,14-15,17-19,26H,12-13,16H2,1-2H3/t19-,26-,32-/m1/s1.
What are the key properties of (6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aR,7R,11aR)-4-(2-fluorophenyl)-7,11a-dimethyl-2-(3-phenyl-4-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-(3-phenyl-4-pyridinyl)-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 135131372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).