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

C25H23ClN2O4 — CID 92837341

IUPAC(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1
InChIInChI=1S/C25H23ClN2O4/c1-29-18-8-4-15(5-9-18)25-28-21(19-13-17(26)7-11-22(19)32-25)14-20(27-28)16-6-10-23(30-2)24(12-16)31-3/h4-13,21,25H,14H2,1-3H3/t21-,25-/m0/s1
InChIKeyHJAMYWOWUVOODO-OFVILXPXSA-N
MW450.92 g/mol
LogP5.61
Rot. Bonds5

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

(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837341) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837341
Molecular FormulaC25H23ClN2O4
Molecular Weight450.92 g/mol
Exact Mass450.13
IUPAC Name(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1
InChIInChI=1S/C25H23ClN2O4/c1-29-18-8-4-15(5-9-18)25-28-21(19-13-17(26)7-11-22(19)32-25)14-20(27-28)16-6-10-23(30-2)24(12-16)31-3/h4-13,21,25H,14H2,1-3H3/t21-,25-/m0/s1
InChIKeyHJAMYWOWUVOODO-OFVILXPXSA-N
XLogP5.61
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.92
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5S,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124718305
(5S,10bS)-9-chloro-2,5-bis(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7182198
(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,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124820084
9-chloro-5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121820
5-(4-bromophenyl)-9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121892
9-chloro-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121683
9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3433409
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124819813
9-chloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3946502
(5R,10bS)-9-chloro-5-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42455802
5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3753595

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837341) is (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(OC)c(OC)c4)=NN32)cc1.
What is the InChIKey of (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is HJAMYWOWUVOODO-OFVILXPXSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-29-18-8-4-15(5-9-18)25-28-21(19-13-17(26)7-11-22(19)32-25)14-20(27-28)16-6-10-23(30-2)24(12-16)31-3/h4-13,21,25H,14H2,1-3H3/t21-,25-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 450.92 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-2-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).