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

C26H25ClN2O5 — CID 124718786

IUPAC(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C26H25ClN2O5/c1-30-17-8-5-15(6-9-17)20-14-21-19-13-16(27)7-11-22(19)34-26(29(21)28-20)18-10-12-23(31-2)25(33-4)24(18)32-3/h5-13,21,26H,14H2,1-4H3/t21-,26-/m0/s1
InChIKeyDTBBEASNBQWAEZ-LVXARBLLSA-N
MW480.95 g/mol
LogP5.62
Rot. Bonds6

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

(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 124718786) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID124718786
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2OC)cc1
InChIInChI=1S/C26H25ClN2O5/c1-30-17-8-5-15(6-9-17)20-14-21-19-13-16(27)7-11-22(19)34-26(29(21)28-20)18-10-12-23(31-2)25(33-4)24(18)32-3/h5-13,21,26H,14H2,1-4H3/t21-,26-/m0/s1
InChIKeyDTBBEASNBQWAEZ-LVXARBLLSA-N
XLogP5.62
TPSA61.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5R,10bR)-9-chloro-2-(4-chlorophenyl)-5-(2,3-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837716
(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
(5S,10bS)-9-chloro-5-(2,3-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837754
(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
9-chloro-5-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4158122
(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-thiophen-2-yl-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42456290
(5R,10bR)-9-chloro-5-(2-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844422
9-chloro-2-(4-methoxyphenyl)-5-pyridin-4-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3433409
9-chloro-5-(4-methoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3121820
(5S,10bS)-9-chloro-5-(2-chloro-5-fluorophenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124824741

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 124718786) is (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)c(OC)c2OC)cc1.
What is the InChIKey of (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is DTBBEASNBQWAEZ-LVXARBLLSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-30-17-8-5-15(6-9-17)20-14-21-19-13-16(27)7-11-22(19)34-26(29(21)28-20)18-10-12-23(31-2)25(33-4)24(18)32-3/h5-13,21,26H,14H2,1-4H3/t21-,26-/m0/s1.
What are the key properties of (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 480.95 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-chloro-2-(4-methoxyphenyl)-5-(2,3,4-trimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 124718786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).