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

C24H26Cl2N2O3 — CID 4603215

IUPAC7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3C(C2)c2cc(Cl)cc(Cl)c2OC3C2CCCCC2)cc1OC
InChIInChI=1S/C24H26Cl2N2O3/c1-29-21-9-8-15(10-22(21)30-2)19-13-20-17-11-16(25)12-18(26)23(17)31-24(28(20)27-19)14-6-4-3-5-7-14/h8-12,14,20,24H,3-7,13H2,1-2H3
InChIKeyXRRHYOREFVAHKP-UHFFFAOYSA-N
MW461.39 g/mol
LogP6.46
Rot. Bonds4

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

7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 4603215) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID4603215
Molecular FormulaC24H26Cl2N2O3
Molecular Weight461.39 g/mol
Exact Mass460.13
IUPAC Name7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3C(C2)c2cc(Cl)cc(Cl)c2OC3C2CCCCC2)cc1OC
InChIInChI=1S/C24H26Cl2N2O3/c1-29-21-9-8-15(10-22(21)30-2)19-13-20-17-11-16(25)12-18(26)23(17)31-24(28(20)27-19)14-6-4-3-5-7-14/h8-12,14,20,24H,3-7,13H2,1-2H3
InChIKeyXRRHYOREFVAHKP-UHFFFAOYSA-N
XLogP6.46
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.39
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5-(4-ethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40807895
(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
(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-2-(3,4-dimethoxyphenyl)-5-(3-methoxy-4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98142307
(10bS)-7,9-dichloro-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51982469
(5S,10bS)-5-cyclohexyl-7-methoxy-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 99946873
9-chloro-5-cyclohexyl-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121814
(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837149
(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
(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

Frequently Asked Questions

What is the IUPAC name of 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 4603215) is 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3C(C2)c2cc(Cl)cc(Cl)c2OC3C2CCCCC2)cc1OC.
What is the InChIKey of 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XRRHYOREFVAHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-29-21-9-8-15(10-22(21)30-2)19-13-20-17-11-16(25)12-18(26)23(17)31-24(28(20)27-19)14-6-4-3-5-7-14/h8-12,14,20,24H,3-7,13H2,1-2H3.
What are the key properties of 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 461.39 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dichloro-5-cyclohexyl-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 4603215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).