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

C24H27N3O — CID 118291400

IUPAC(6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(C(C)(C)C)ncc3CC[C@@H]12
InChIInChI=1S/C24H27N3O/c1-15-19-11-10-16-13-25-22(23(2,3)4)27-21(16)24(19,18-8-6-5-7-9-18)12-17-14-26-28-20(15)17/h5-9,13-15,19H,10-12H2,1-4H3/t15-,19-,24+/m0/s1
InChIKeyYNKZWXKHBVXHLN-QJQUAVMFSA-N
MW373.50 g/mol
LogP4.97
Rot. Bonds1

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

(6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118291400) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118291400
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name(6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(C(C)(C)C)ncc3CC[C@@H]12
InChIInChI=1S/C24H27N3O/c1-15-19-11-10-16-13-25-22(23(2,3)4)27-21(16)24(19,18-8-6-5-7-9-18)12-17-14-26-28-20(15)17/h5-9,13-15,19H,10-12H2,1-4H3/t15-,19-,24+/m0/s1
InChIKeyYNKZWXKHBVXHLN-QJQUAVMFSA-N
XLogP4.97
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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)-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)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-5,6,6a,7,11,11a-hexahydro[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291710
(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

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118291400) is (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is C[C@@H]1c2oncc2C[C@]2(c3ccccc3)c3nc(C(C)(C)C)ncc3CC[C@@H]12.
What is the InChIKey of (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is YNKZWXKHBVXHLN-QJQUAVMFSA-N. The full InChI is InChI=1S/C24H27N3O/c1-15-19-11-10-16-13-25-22(23(2,3)4)27-21(16)24(19,18-8-6-5-7-9-18)12-17-14-26-28-20(15)17/h5-9,13-15,19H,10-12H2,1-4H3/t15-,19-,24+/m0/s1.
What are the key properties of (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 373.50 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-2-tert-butyl-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).