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

C23H19BrN2O2 — CID 51982656

IUPAC(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C23H19BrN2O2/c1-27-21-8-4-3-7-18(21)23-26-20(17-6-2-5-9-22(17)28-23)14-19(25-26)15-10-12-16(24)13-11-15/h2-13,20,23H,14H2,1H3/t20-,23-/m0/s1
InChIKeyXGQUTMJLDSGZSQ-REWPJTCUSA-N
MW435.32 g/mol
LogP5.70
Rot. Bonds3

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

(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 51982656) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
PubChem CID51982656
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC Name(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
SMILESCOc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21
InChIInChI=1S/C23H19BrN2O2/c1-27-21-8-4-3-7-18(21)23-26-20(17-6-2-5-9-22(17)28-23)14-19(25-26)15-10-12-16(24)13-11-15/h2-13,20,23H,14H2,1H3/t20-,23-/m0/s1
InChIKeyXGQUTMJLDSGZSQ-REWPJTCUSA-N
XLogP5.70
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,10bS)-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 7065360
5-(2-methoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3901902
(5S,10bS)-9-bromo-5-(2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 40919812
(5R,10bS)-5-(5-bromo-2-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837969
(5R,10bR)-2,5-bis(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 25361063
(5R,10bS)-5-(2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 11907356
2-(4-bromophenyl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3896642
(5S,10bS)-2-(1,3-benzodioxol-5-yl)-5-(5-bromo-2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837877
5-(5-bromo-2-methoxyphenyl)-2-(3-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3334376
(5S,10bR)-2-(4-bromophenyl)-7,9-dichloro-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92837149
5-(2,4-dimethoxyphenyl)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3578919
2-(4-bromophenyl)-5-(4-phenylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3492858

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 51982656) is (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is COc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN21.
What is the InChIKey of (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is XGQUTMJLDSGZSQ-REWPJTCUSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-27-21-8-4-3-7-18(21)23-26-20(17-6-2-5-9-22(17)28-23)14-19(25-26)15-10-12-16(24)13-11-15/h2-13,20,23H,14H2,1H3/t20-,23-/m0/s1.
What are the key properties of (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?
(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 435.32 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 51982656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).