(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H25BrN2O2 — CID 93232818

IUPAC(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1
InChIInChI=1S/C26H25BrN2O2/c1-16(2)30-21-11-8-18(9-12-21)23-15-24-22-14-20(27)10-13-25(22)31-26(29(24)28-23)19-6-4-17(3)5-7-19/h4-14,16,24,26H,15H2,1-3H3/t24-,26+/m1/s1
InChIKeyIBGRMDNJFSKPRY-RSXGOPAZSA-N
MW477.40 g/mol
LogP6.79
Rot. Bonds4

About (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 93232818) has the molecular formula C26H25BrN2O2 and a molecular weight of 477.40 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID93232818
Molecular FormulaC26H25BrN2O2
Molecular Weight477.40 g/mol
Exact Mass476.11
IUPAC Name(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1
InChIInChI=1S/C26H25BrN2O2/c1-16(2)30-21-11-8-18(9-12-21)23-15-24-22-14-20(27)10-13-25(22)31-26(29(24)28-23)19-6-4-17(3)5-7-19/h4-14,16,24,26H,15H2,1-3H3/t24-,26+/m1/s1
InChIKeyIBGRMDNJFSKPRY-RSXGOPAZSA-N
XLogP6.79
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,10bS)-9-bromo-5-(4-methoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40944421
(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40916475
(5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40944628
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3804029
(5S,10bR)-9-bromo-5-(4-bromophenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130439
9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3257284
(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98365716
(5R,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914894
(5R,10bR)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40914895
9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3252799
9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3401569

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 93232818) is (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN32)cc1.
What is the InChIKey of (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is IBGRMDNJFSKPRY-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H25BrN2O2/c1-16(2)30-21-11-8-18(9-12-21)23-15-24-22-14-20(27)10-13-25(22)31-26(29(24)28-23)19-6-4-17(3)5-7-19/h4-14,16,24,26H,15H2,1-3H3/t24-,26+/m1/s1.
What are the key properties of (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 477.40 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 93232818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).