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

C26H25BrN2O3 — CID 41316975

IUPAC(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN23)cc1
InChIInChI=1S/C26H25BrN2O3/c1-3-14-31-21-11-6-18(7-12-21)26-29-24(22-15-19(27)8-13-25(22)32-26)16-23(28-29)17-4-9-20(30-2)10-5-17/h4-13,15,24,26H,3,14,16H2,1-2H3/t24-,26+/m0/s1
InChIKeyMAYILYBVDFAONT-AZGAKELHSA-N
MW493.40 g/mol
LogP6.49
Rot. Bonds6

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

(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 41316975) has the molecular formula C26H25BrN2O3 and a molecular weight of 493.40 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID41316975
Molecular FormulaC26H25BrN2O3
Molecular Weight493.40 g/mol
Exact Mass492.10
IUPAC Name(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN23)cc1
InChIInChI=1S/C26H25BrN2O3/c1-3-14-31-21-11-6-18(7-12-21)26-29-24(22-15-19(27)8-13-25(22)32-26)16-23(28-29)17-4-9-20(30-2)10-5-17/h4-13,15,24,26H,3,14,16H2,1-2H3/t24-,26+/m0/s1
InChIKeyMAYILYBVDFAONT-AZGAKELHSA-N
XLogP6.49
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40922916
(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98342841
9-bromo-5-(4-heptoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 21210640
(5R,10bR)-5-(4-butoxyphenyl)-9-methoxy-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 42418550
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3758040
(5S,10bS)-9-bromo-5-(4-butoxyphenyl)-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40831389
9-bromo-5-(4-heptoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3401569
9-bromo-2-(4-chlorophenyl)-5-(4-pentoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3495909
(5S,10bS)-9-bromo-5-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40839072
(5R,10bS)-9-bromo-5-(4-methoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40944421
(5R,10bR)-9-bromo-5-(4-hexoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 98365716

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 41316975) is (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CCCOc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccc(OC)cc4)=NN23)cc1.
What is the InChIKey of (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is MAYILYBVDFAONT-AZGAKELHSA-N. The full InChI is InChI=1S/C26H25BrN2O3/c1-3-14-31-21-11-6-18(7-12-21)26-29-24(22-15-19(27)8-13-25(22)32-26)16-23(28-29)17-4-9-20(30-2)10-5-17/h4-13,15,24,26H,3,14,16H2,1-2H3/t24-,26+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 493.40 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-propoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 41316975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).