(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C21H23ClN2O2 — CID 92844126

IUPAC(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCCC[C@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(OC)cc3)=NN21
InChIInChI=1S/C21H23ClN2O2/c1-4-11-21(2)24-19(17-12-15(22)7-10-20(17)26-21)13-18(23-24)14-5-8-16(25-3)9-6-14/h5-10,12,19H,4,11,13H2,1-3H3/t19-,21+/m1/s1
InChIKeyBKDGODYPOAQQBG-CTNGQTDRSA-N
MW370.88 g/mol
LogP5.41
Rot. Bonds4

About (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 92844126) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID92844126
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCCC[C@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(OC)cc3)=NN21
InChIInChI=1S/C21H23ClN2O2/c1-4-11-21(2)24-19(17-12-15(22)7-10-20(17)26-21)13-18(23-24)14-5-8-16(25-3)9-6-14/h5-10,12,19H,4,11,13H2,1-3H3/t19-,21+/m1/s1
InChIKeyBKDGODYPOAQQBG-CTNGQTDRSA-N
XLogP5.41
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-chloro-5-methyl-5-propyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5158208
9-chloro-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 23881192
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
(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-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92836822
(E)-1-[(5S,10bS)-9-chloro-2-(4-chlorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin-5-yl]prop-1-en-2-ol
CID 98295557
9-chloro-2-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 6616872
9-chloro-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3121808
5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 75539230
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
4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135901233

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 92844126) is (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CCC[C@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(OC)cc3)=NN21.
What is the InChIKey of (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is BKDGODYPOAQQBG-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-4-11-21(2)24-19(17-12-15(22)7-10-20(17)26-21)13-18(23-24)14-5-8-16(25-3)9-6-14/h5-10,12,19H,4,11,13H2,1-3H3/t19-,21+/m1/s1.
What are the key properties of (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 370.88 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-chloro-2-(4-methoxyphenyl)-5-methyl-5-propyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 92844126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).