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

C29H23ClN2O2 — CID 40905263

IUPAC(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5ccccc5)=NN34)cc2)cc1
InChIInChI=1S/C29H23ClN2O2/c30-23-14-10-20(11-15-23)19-33-24-16-12-22(13-17-24)29-32-27(25-8-4-5-9-28(25)34-29)18-26(31-32)21-6-2-1-3-7-21/h1-17,27,29H,18-19H2/t27-,29+/m0/s1
InChIKeyIOGLGFVQSPMDRW-LMSSTIIKSA-N
MW466.97 g/mol
LogP7.16
Rot. Bonds5

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

(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40905263) has the molecular formula C29H23ClN2O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40905263
Molecular FormulaC29H23ClN2O2
Molecular Weight466.97 g/mol
Exact Mass466.14
IUPAC Name(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESClc1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5ccccc5)=NN34)cc2)cc1
InChIInChI=1S/C29H23ClN2O2/c30-23-14-10-20(11-15-23)19-33-24-16-12-22(13-17-24)29-32-27(25-8-4-5-9-28(25)34-29)18-26(31-32)21-6-2-1-3-7-21/h1-17,27,29H,18-19H2/t27-,29+/m0/s1
InChIKeyIOGLGFVQSPMDRW-LMSSTIIKSA-N
XLogP7.16
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124723236
(5R,10bR)-2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454145
(5S,10bR)-5-(4-chlorophenyl)-2-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98696044
(5R,10bS)-9-bromo-2-(4-chlorophenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98147122
(5S,10bR)-2-(4-butoxyphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718297
(5S,10bS)-5-[4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124769078
(5S,10bS)-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40806153
5-(4-chlorophenyl)-2-(4-ethylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4189353
(5S,10bS)-2-(4-chlorophenyl)-5-(4-hexoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839140
(5R,10bS)-9-chloro-5-(4-ethoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7387120
(5R,10bS)-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7211234
2-(4-chlorophenyl)-5-[4-(difluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4571589

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40905263) is (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is Clc1ccc(COc2ccc([C@H]3Oc4ccccc4[C@@H]4CC(c5ccccc5)=NN34)cc2)cc1.
What is the InChIKey of (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is IOGLGFVQSPMDRW-LMSSTIIKSA-N. The full InChI is InChI=1S/C29H23ClN2O2/c30-23-14-10-20(11-15-23)19-33-24-16-12-22(13-17-24)29-32-27(25-8-4-5-9-28(25)34-29)18-26(31-32)21-6-2-1-3-7-21/h1-17,27,29H,18-19H2/t27-,29+/m0/s1.
What are the key properties of (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 466.97 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-5-[4-[(4-chlorophenyl)methoxy]phenyl]-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40905263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).