(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C29H22BrClN2O2 — CID 98147122

IUPAC(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2=NN3[C@@H](c4ccc(OCc5ccccc5)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C29H22BrClN2O2/c30-22-10-15-28-25(16-22)27-17-26(20-6-11-23(31)12-7-20)32-33(27)29(35-28)21-8-13-24(14-9-21)34-18-19-4-2-1-3-5-19/h1-16,27,29H,17-18H2/t27-,29+/m0/s1
InChIKeyGZJYAIDNNWPEFB-LMSSTIIKSA-N
MW545.86 g/mol
LogP7.92
Rot. Bonds5

About (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98147122) has the molecular formula C29H22BrClN2O2 and a molecular weight of 545.86 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID98147122
Molecular FormulaC29H22BrClN2O2
Molecular Weight545.86 g/mol
Exact Mass544.06
IUPAC Name(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(C2=NN3[C@@H](c4ccc(OCc5ccccc5)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1
InChIInChI=1S/C29H22BrClN2O2/c30-22-10-15-28-25(16-22)27-17-26(20-6-11-23(31)12-7-20)32-33(27)29(35-28)21-8-13-24(14-9-21)34-18-19-4-2-1-3-5-19/h1-16,27,29H,17-18H2/t27-,29+/m0/s1
InChIKeyGZJYAIDNNWPEFB-LMSSTIIKSA-N
XLogP7.92
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.86
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3252799
(5S,10bR)-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723236
9-bromo-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121776
(5R,10bS)-9-bromo-5-(4-chlorophenyl)-2-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40922510
(5R,10bR)-9-bromo-2,5-bis(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42453560
9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3758040
(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831389
(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40905263
9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3495909
(5S,10bS)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836905
(5R,10bR)-9-bromo-5-(4-chlorophenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836909
(5S,10bS)-5-(4-bromophenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98130440

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98147122) is (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc(C2=NN3[C@@H](c4ccc(OCc5ccccc5)cc4)Oc4ccc(Br)cc4[C@@H]3C2)cc1.
What is the InChIKey of (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is GZJYAIDNNWPEFB-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H22BrClN2O2/c30-22-10-15-28-25(16-22)27-17-26(20-6-11-23(31)12-7-20)32-33(27)29(35-28)21-8-13-24(14-9-21)34-18-19-4-2-1-3-5-19/h1-16,27,29H,17-18H2/t27-,29+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 545.86 g/mol, XLogP of 7.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98147122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).