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

C25H22N4O — CID 118290956

IUPAC(6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4ccncc4)ncc3CC[C@@H]12
InChIInChI=1S/C25H22N4O/c1-16-21-8-7-18-14-27-24(17-9-11-26-12-10-17)29-23(18)25(21,20-5-3-2-4-6-20)13-19-15-28-30-22(16)19/h2-6,9-12,14-16,21H,7-8,13H2,1H3/t16-,21-,25+/m0/s1
InChIKeyZBIZQNIJCDABAD-WZSOFCAESA-N
MW394.48 g/mol
LogP4.73
Rot. Bonds2

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

(6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118290956) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118290956
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name(6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4ccncc4)ncc3CC[C@@H]12
InChIInChI=1S/C25H22N4O/c1-16-21-8-7-18-14-27-24(17-9-11-26-12-10-17)29-23(18)25(21,20-5-3-2-4-6-20)13-19-15-28-30-22(16)19/h2-6,9-12,14-16,21H,7-8,13H2,1H3/t16-,21-,25+/m0/s1
InChIKeyZBIZQNIJCDABAD-WZSOFCAESA-N
XLogP4.73
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5aS,6S,10aS)-6-methyl-3,10a-diphenyl-2-pyridin-4-yl-5,5a,6,10-tetrahydro-4H-benzimidazolo[4,5-f][1,2]benzoxazole
CID 134486113
(6aS,7S,11aS)-2,7-dimethyl-11a-phenyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291131
(6aS,7S,11aS)-2,7-dimethyl-4-(3-methylimidazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118290975
(4aS,8aS,9S)-9-methyl-4a-phenyl-4,6,7,8,8a,9-hexahydro-[1,2]oxazolo[5,4-g]isoquinolin-5-one
CID 146248597
7-methyl-2,10a-diphenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 118291702
(5aS,6S,10aS)-6-methyl-10a-phenyl-3-pyridazin-4-yl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazole
CID 118291553
1,6-dimethyl-10a-phenyl-5,5a,6,10-tetrahydro-4H-indazolo[7,6-f][1,2]benzoxazole
CID 118291418
(6aS,7S,11aS)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291192
(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline
CID 140911448
3-[(5aS,6S,10aS)-6-methyl-10a-phenyl-1,4,5,5a,6,10-hexahydroindazolo[7,6-f][1,2]benzoxazol-3-yl]phenol
CID 118291906
(6aS,7S,10aR)-7-methyl-8-oxo-10a-phenyl-2-pyrimidin-5-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
CID 175177130
(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 135132151

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118290956) is (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is C[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(-c4ccncc4)ncc3CC[C@@H]12.
What is the InChIKey of (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is ZBIZQNIJCDABAD-WZSOFCAESA-N. The full InChI is InChI=1S/C25H22N4O/c1-16-21-8-7-18-14-27-24(17-9-11-26-12-10-17)29-23(18)25(21,20-5-3-2-4-6-20)13-19-15-28-30-22(16)19/h2-6,9-12,14-16,21H,7-8,13H2,1H3/t16-,21-,25+/m0/s1.
What are the key properties of (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 394.48 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-7-methyl-11a-phenyl-2-pyridin-4-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118290956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).