N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide

C30H37F2N5O4 — CID 72788329

IUPACN-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide
SMILESCOCCN1CC(c2cccc(F)c2F)CCC(NC(=O)N2CCC(N3CC(c4ccccc4)NC3=O)CC2)C1=O
InChIInChI=1S/C30H37F2N5O4/c1-41-17-16-36-18-21(23-8-5-9-24(31)27(23)32)10-11-25(28(36)38)33-29(39)35-14-12-22(13-15-35)37-19-26(34-30(37)40)20-6-3-2-4-7-20/h2-9,21-22,25-26H,10-19H2,1H3,(H,33,39)(H,34,40)
InChIKeyQOVZCDGMTKCZRU-UHFFFAOYSA-N
MW569.65 g/mol
LogP3.63
Rot. Bonds7

About N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide

N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide (PubChem CID 72788329) has the molecular formula C30H37F2N5O4 and a molecular weight of 569.65 g/mol. Its IUPAC name is N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide
PubChem CID72788329
Molecular FormulaC30H37F2N5O4
Molecular Weight569.65 g/mol
Exact Mass569.28
IUPAC NameN-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide
SMILESCOCCN1CC(c2cccc(F)c2F)CCC(NC(=O)N2CCC(N3CC(c4ccccc4)NC3=O)CC2)C1=O
InChIInChI=1S/C30H37F2N5O4/c1-41-17-16-36-18-21(23-8-5-9-24(31)27(23)32)10-11-25(28(36)38)33-29(39)35-14-12-22(13-15-35)37-19-26(34-30(37)40)20-6-3-2-4-7-20/h2-9,21-22,25-26H,10-19H2,1H3,(H,33,39)(H,34,40)
InChIKeyQOVZCDGMTKCZRU-UHFFFAOYSA-N
XLogP3.63
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11273148
3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
CID 22293239
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide;2-oxo-N-[(3R,6S)-2-oxo-6-phenylazepan-3-yl]spiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 158836052
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[3,4-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-1,4-dihydropyrido[4,3-d]pyrimidin-3-yl)piperidine-1-carboxamide;N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(6-oxo-7H-imidazo[4,5-c]pyridazin-5-yl)piperidine-1-carboxamide;4-(2-oxo-1H-imidazo[4,5-b]pyrazin-3-yl)-N-[(3R,6S)-2-oxo-6-phenyl-1-(2,2,2-trifluoroethyl)azepan-3-yl]piperidine-1-carboxamide
CID 160516478
[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 77307610
N-[1-(2-methoxyethyl)-2-oxo-5-phenylpiperidin-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11317869
(6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
CID 143085551
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 45487059
1-[1-[[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamoyl]piperidin-4-yl]imidazo[4,5-b]pyridin-2-olate
CID 24821431
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(1,3-thiazol-2-ylmethyl)azepan-3-yl]-4-(2-oxo-4,5-dihydro-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 71028407
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
CID 86595042
(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one
CID 141154800

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide (CID 72788329) is N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide is COCCN1CC(c2cccc(F)c2F)CCC(NC(=O)N2CCC(N3CC(c4ccccc4)NC3=O)CC2)C1=O.
What is the InChIKey of N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide?
The InChIKey is QOVZCDGMTKCZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O4/c1-41-17-16-36-18-21(23-8-5-9-24(31)27(23)32)10-11-25(28(36)38)33-29(39)35-14-12-22(13-15-35)37-19-26(34-30(37)40)20-6-3-2-4-7-20/h2-9,21-22,25-26H,10-19H2,1H3,(H,33,39)(H,34,40).
What are the key properties of N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide?
N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide has a molecular weight of 569.65 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-4-phenylimidazolidin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 72788329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).