(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H22Cl2N2O4 — CID 92837088

IUPAC(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](c4ccc(OC)c(OC)c4)Oc4c(Cl)cc(Cl)cc4[C@@H]3C2)cc1
InChIInChI=1S/C25H22Cl2N2O4/c1-30-17-7-4-14(5-8-17)20-13-21-18-11-16(26)12-19(27)24(18)33-25(29(21)28-20)15-6-9-22(31-2)23(10-15)32-3/h4-12,21,25H,13H2,1-3H3/t21-,25+/m0/s1
InChIKeyHJXLAWIYMSCVAB-SQJMNOBHSA-N
MW485.37 g/mol
LogP6.26
Rot. Bonds5

About (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92837088) has the molecular formula C25H22Cl2N2O4 and a molecular weight of 485.37 g/mol. Its IUPAC name is (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92837088
Molecular FormulaC25H22Cl2N2O4
Molecular Weight485.37 g/mol
Exact Mass484.10
IUPAC Name(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](c4ccc(OC)c(OC)c4)Oc4c(Cl)cc(Cl)cc4[C@@H]3C2)cc1
InChIInChI=1S/C25H22Cl2N2O4/c1-30-17-7-4-14(5-8-17)20-13-21-18-11-16(26)12-19(27)24(18)33-25(29(21)28-20)15-6-9-22(31-2)23(10-15)32-3/h4-12,21,25H,13H2,1-3H3/t21-,25+/m0/s1
InChIKeyHJXLAWIYMSCVAB-SQJMNOBHSA-N
XLogP6.26
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine with MolForge

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Related Compounds

(5R,10bR)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837067
(5S,10bS)-7,9-dichloro-5-(4-chlorophenyl)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124720432
(5S,10bS)-5-(4-tert-butylphenyl)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51455943
(5S,10bR)-7,9-dichloro-2-(4-methoxyphenyl)-5-(4-propan-2-ylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124724055
5-(4-tert-butylphenyl)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3706277
(5S,10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807895
(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)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98142307
(5R,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454552
(5S,10bS)-7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42454548
7,9-dichloro-5-(3-methoxy-4-pentoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3272595
2-[(5S,10bS)-7,9-dichloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-4-chlorophenol
CID 124824895

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 92837088) is (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](c4ccc(OC)c(OC)c4)Oc4c(Cl)cc(Cl)cc4[C@@H]3C2)cc1.
What is the InChIKey of (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is HJXLAWIYMSCVAB-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H22Cl2N2O4/c1-30-17-7-4-14(5-8-17)20-13-21-18-11-16(26)12-19(27)24(18)33-25(29(21)28-20)15-6-9-22(31-2)23(10-15)32-3/h4-12,21,25H,13H2,1-3H3/t21-,25+/m0/s1.
What are the key properties of (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 485.37 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92837088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).