6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C29H19BrFN3O3 — CID 136699171

IUPAC6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(c1cccc(F)c1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1
InChIInChI=1S/C29H19BrFN3O3/c30-19-11-12-22-21(15-19)26(17-6-2-1-3-7-17)27(28(35)32-22)23-16-24(25-10-5-13-37-25)34(33-23)29(36)18-8-4-9-20(31)14-18/h1-15,24H,16H2,(H,32,35)/t24-/m0/s1
InChIKeyIGIAHHGCECTBKJ-DEOSSOPVSA-N
MW556.39 g/mol
LogP6.68
Rot. Bonds4

About 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136699171) has the molecular formula C29H19BrFN3O3 and a molecular weight of 556.39 g/mol. Its IUPAC name is 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID136699171
Molecular FormulaC29H19BrFN3O3
Molecular Weight556.39 g/mol
Exact Mass555.06
IUPAC Name6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(c1cccc(F)c1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1
InChIInChI=1S/C29H19BrFN3O3/c30-19-11-12-22-21(15-19)26(17-6-2-1-3-7-17)27(28(35)32-22)23-16-24(25-10-5-13-37-25)34(33-23)29(36)18-8-4-9-20(31)14-18/h1-15,24H,16H2,(H,32,35)/t24-/m0/s1
InChIKeyIGIAHHGCECTBKJ-DEOSSOPVSA-N
XLogP6.68
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.39
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136699171) is 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is O=C(c1cccc(F)c1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)C[C@H]1c1ccco1.
What is the InChIKey of 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is IGIAHHGCECTBKJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H19BrFN3O3/c30-19-11-12-22-21(15-19)26(17-6-2-1-3-7-17)27(28(35)32-22)23-16-24(25-10-5-13-37-25)34(33-23)29(36)18-8-4-9-20(31)14-18/h1-15,24H,16H2,(H,32,35)/t24-/m0/s1.
What are the key properties of 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 556.39 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3S)-2-(3-fluorobenzoyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136699171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).