(5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C20H22N2O — CID 92643775

IUPAC(5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21
InChIInChI=1S/C20H22N2O/c1-20(2,3)19-22-17(15-11-7-8-12-18(15)23-19)13-16(21-22)14-9-5-4-6-10-14/h4-12,17,19H,13H2,1-3H3/t17-,19+/m1/s1
InChIKeyNDCVUPMVVPXYRO-MJGOQNOKSA-N
MW306.41 g/mol
LogP4.60
Rot. Bonds1

About (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92643775) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92643775
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name(5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21
InChIInChI=1S/C20H22N2O/c1-20(2,3)19-22-17(15-11-7-8-12-18(15)23-19)13-16(21-22)14-9-5-4-6-10-14/h4-12,17,19H,13H2,1-3H3/t17-,19+/m1/s1
InChIKeyNDCVUPMVVPXYRO-MJGOQNOKSA-N
XLogP4.60
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S,10bS)-2-phenyl-5-propan-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7108597
(5R,10bS)-2,5-diphenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7064190
(5S,10bS)-5-cyclohexyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387088
(5S,10bS)-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7065360
[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 6550171
4-[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-N,N-dimethylaniline
CID 42370684
2-phenyl-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121926
(5S,10bR)-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42579429
(5S,10bS)-2-phenyl-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7177241
2-(4-chlorophenyl)-5-methyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121715
5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3765446
5-(4-fluorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5102440

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92643775) is (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)(C)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21.
What is the InChIKey of (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is NDCVUPMVVPXYRO-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H22N2O/c1-20(2,3)19-22-17(15-11-7-8-12-18(15)23-19)13-16(21-22)14-9-5-4-6-10-14/h4-12,17,19H,13H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 306.41 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-5-tert-butyl-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92643775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).