(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C24H21ClN2O3 — CID 124820084

IUPAC(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1OC
InChIInChI=1S/C24H21ClN2O3/c1-28-22-10-8-16(12-23(22)29-2)19-14-20-18-13-17(25)9-11-21(18)30-24(27(20)26-19)15-6-4-3-5-7-15/h3-13,20,24H,14H2,1-2H3/t20-,24-/m0/s1
InChIKeyYCKRABWSUMEZIF-RDPSFJRHSA-N
MW420.90 g/mol
LogP5.60
Rot. Bonds4

About (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124820084) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124820084
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1OC
InChIInChI=1S/C24H21ClN2O3/c1-28-22-10-8-16(12-23(22)29-2)19-14-20-18-13-17(25)9-11-21(18)30-24(27(20)26-19)15-6-4-3-5-7-15/h3-13,20,24H,14H2,1-2H3/t20-,24-/m0/s1
InChIKeyYCKRABWSUMEZIF-RDPSFJRHSA-N
XLogP5.60
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837341
(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124767434
(5S,10bR)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(3-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124770547
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3753595
(5R,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40954857
(5S,10bS)-9-chloro-2-(3-methoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825144
9-chloro-2-(3-methoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5067766
(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683
(5S,10bR)-5-(3-bromo-4-methoxyphenyl)-9-chloro-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455159
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
5-(3,4-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 5160682

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124820084) is (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1OC.
What is the InChIKey of (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is YCKRABWSUMEZIF-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-28-22-10-8-16(12-23(22)29-2)19-14-20-18-13-17(25)9-11-21(18)30-24(27(20)26-19)15-6-4-3-5-7-15/h3-13,20,24H,14H2,1-2H3/t20-,24-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 420.90 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124820084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).