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

C23H17BrN2O2 — CID 51665240

IUPAC[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C23H17BrN2O2/c24-17-12-10-15(11-13-17)19-14-20-18-8-4-5-9-21(18)28-23(26(20)25-19)22(27)16-6-2-1-3-7-16/h1-13,20,23H,14H2/t20-,23-/m0/s1
InChIKeyDFWBJUZUJMINIE-REWPJTCUSA-N
MW433.31 g/mol
LogP5.20
Rot. Bonds3

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

[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone (PubChem CID 51665240) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is [(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
PubChem CID51665240
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC Name[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C23H17BrN2O2/c24-17-12-10-15(11-13-17)19-14-20-18-8-4-5-9-21(18)28-23(26(20)25-19)22(27)16-6-2-1-3-7-16/h1-13,20,23H,14H2/t20-,23-/m0/s1
InChIKeyDFWBJUZUJMINIE-REWPJTCUSA-N
XLogP5.20
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R,10bR)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 98769085
[(5R,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 92640753
[(5S,10bR)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 6550171
[(5R,10bR)-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900940
(4-chlorophenyl)-[2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121720
[(5S,10bR)-2-(3,4-dimethoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-bromophenyl)methanone
CID 124724115
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-hydroxyphenyl)methanone
CID 95796117
[(5R,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 11900916
[(5S,10bS)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 7387080
(4-chlorophenyl)-[2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121788
(4-bromophenyl)-[9-chloro-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
CID 3121744
[9-bromo-2-(4-chlorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-chlorophenyl)methanone
CID 3121763

Frequently Asked Questions

What is the IUPAC name of [(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone?
The IUPAC name of [(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone (CID 51665240) is [(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone.
What is the SMILES notation for [(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone?
The canonical SMILES for [(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Br)cc3)=NN12.
What is the InChIKey of [(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone?
The InChIKey is DFWBJUZUJMINIE-REWPJTCUSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c24-17-12-10-15(11-13-17)19-14-20-18-8-4-5-9-21(18)28-23(26(20)25-19)22(27)16-6-2-1-3-7-16/h1-13,20,23H,14H2/t20-,23-/m0/s1.
What are the key properties of [(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone?
[(5S,10bS)-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone has a molecular weight of 433.31 g/mol, XLogP of 5.20, 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)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone is sourced from PubChem (CID 51665240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).