(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C25H23BrN2O2 — CID 40916475

IUPAC(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C25H23BrN2O2/c1-16(2)29-20-11-8-17(9-12-20)22-15-23-21-14-19(26)10-13-24(21)30-25(28(23)27-22)18-6-4-3-5-7-18/h3-14,16,23,25H,15H2,1-2H3/t23-,25-/m1/s1
InChIKeyVXPQTEPPZNRFAX-ILBGXUMGSA-N
MW463.38 g/mol
LogP6.48
Rot. Bonds4

About (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 40916475) has the molecular formula C25H23BrN2O2 and a molecular weight of 463.38 g/mol. Its IUPAC name is (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID40916475
Molecular FormulaC25H23BrN2O2
Molecular Weight463.38 g/mol
Exact Mass462.09
IUPAC Name(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCC(C)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1
InChIInChI=1S/C25H23BrN2O2/c1-16(2)29-20-11-8-17(9-12-20)22-15-23-21-14-19(26)10-13-24(21)30-25(28(23)27-22)18-6-4-3-5-7-18/h3-14,16,23,25H,15H2,1-2H3/t23-,25-/m1/s1
InChIKeyVXPQTEPPZNRFAX-ILBGXUMGSA-N
XLogP6.48
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bR)-9-bromo-5-(4-methylphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 93232818
(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
5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3788683
(5R,10bS)-9-bromo-2-(4-propan-2-yloxyphenyl)-5-(4-prop-2-enoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40944628
9-bromo-5-(4-octoxyphenyl)-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3257284
(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
(5R,10bS)-9-bromo-2-(4-methoxyphenyl)-5-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92844979
(5S,10bS)-2-(4-methoxyphenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7367707
9-bromo-2-(4-methylphenyl)-5-(4-phenylmethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3252799
(5R,10bR)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837328
(5R,10bS)-9-bromo-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837326
(5R,10bS)-2-(4-chlorophenyl)-5-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7211234

Frequently Asked Questions

What is the IUPAC name of (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 40916475) is (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)Oc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1.
What is the InChIKey of (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is VXPQTEPPZNRFAX-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H23BrN2O2/c1-16(2)29-20-11-8-17(9-12-20)22-15-23-21-14-19(26)10-13-24(21)30-25(28(23)27-22)18-6-4-3-5-7-18/h3-14,16,23,25H,15H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 463.38 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bR)-9-bromo-5-phenyl-2-(4-propan-2-yloxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 40916475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).