N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide

C28H27BrFN5O6 — CID 176549617

IUPACN-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
SMILESO=C1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C28H27BrFN5O6/c29-15-11-20(28(39)34-9-7-17(36)8-10-34)26(24(12-15)35(40)41)32-22-3-1-2-4-23(22)33-27(38)19-14-25(37)31-21-6-5-16(30)13-18(19)21/h5-6,11-14,22-23,32H,1-4,7-10H2,(H,31,37)(H,33,38)/t22-,23+/m1/s1
InChIKeyBLHFQVQTXXXYGT-PKTZIBPZSA-N
MW628.46 g/mol
LogP4.30
Rot. Bonds6

About N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide

N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 176549617) has the molecular formula C28H27BrFN5O6 and a molecular weight of 628.46 g/mol. Its IUPAC name is N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
PubChem CID176549617
Molecular FormulaC28H27BrFN5O6
Molecular Weight628.46 g/mol
Exact Mass627.11
IUPAC NameN-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
SMILESO=C1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1
InChIInChI=1S/C28H27BrFN5O6/c29-15-11-20(28(39)34-9-7-17(36)8-10-34)26(24(12-15)35(40)41)32-22-3-1-2-4-23(22)33-27(38)19-14-25(37)31-21-6-5-16(30)13-18(19)21/h5-6,11-14,22-23,32H,1-4,7-10H2,(H,31,37)(H,33,38)/t22-,23+/m1/s1
InChIKeyBLHFQVQTXXXYGT-PKTZIBPZSA-N
XLogP4.30
TPSA154.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.46
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide with MolForge

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Related Compounds

N-[(1S,2R)-2-[4-bromo-2-nitro-6-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)anilino]cyclohexyl]-2-oxo-1H-quinoline-4-carboxamide
CID 176549630
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299
tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
CID 176621426
4-[(3R)-3-[4-bromo-2-(4-morpholin-4-ylpiperidine-1-carbonyl)-6-nitroanilino]piperidine-1-carbonyl]-1H-quinolin-2-one
CID 175680662
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 176621327
2-fluoro-N-[1-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)piperidin-4-yl]benzamide
CID 86937433
5-bromo-2-[[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]amino]-N-methyl-3-nitrobenzamide
CID 178073780
[5-bromo-2-[(4,4-difluoropyrrolidin-3-yl)amino]-3-nitrophenyl]-piperidin-1-ylmethanone
CID 176621597
N-[[(2R)-2-[2-amino-4-bromo-6-(morpholine-4-carbonyl)anilino]cyclohexyl]methyl]-2-oxo-1H-quinoline-4-carboxamide
CID 175628367
[5-bromo-2-[[(3R)-1-(5-bromo-2-fluoropyridine-3-carbonyl)piperidin-3-yl]amino]-3-nitrophenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 175680639
6-fluoro-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 133267535
2-[(3S,4R)-4-[(6-fluoro-2-oxo-1H-quinoline-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91793884

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide (CID 176549617) is N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide is O=C1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCCC[C@@H]2NC(=O)c2cc(=O)[nH]c3ccc(F)cc23)CC1.
What is the InChIKey of N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is BLHFQVQTXXXYGT-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H27BrFN5O6/c29-15-11-20(28(39)34-9-7-17(36)8-10-34)26(24(12-15)35(40)41)32-22-3-1-2-4-23(22)33-27(38)19-14-25(37)31-21-6-5-16(30)13-18(19)21/h5-6,11-14,22-23,32H,1-4,7-10H2,(H,31,37)(H,33,38)/t22-,23+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide?
N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 628.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[4-bromo-2-nitro-6-(4-oxopiperidine-1-carbonyl)anilino]cyclohexyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 176549617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).