3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

C27H32FN5O3 — CID 44577990

IUPAC3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C27H32FN5O3/c1-19-8-6-11-22(16-19)29-27(31-25(35)20-9-7-10-21(28)17-20)30-23-12-2-3-15-33(26(23)36)18-24(34)32-13-4-5-14-32/h6-11,16-17,23H,2-5,12-15,18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1
InChIKeyXVEGRRNVDZTZNZ-QHCPKHFHSA-N
MW493.58 g/mol
LogP3.34
Rot. Bonds5

About 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577990) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
PubChem CID44577990
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C27H32FN5O3/c1-19-8-6-11-22(16-19)29-27(31-25(35)20-9-7-10-21(28)17-20)30-23-12-2-3-15-33(26(23)36)18-24(34)32-13-4-5-14-32/h6-11,16-17,23H,2-5,12-15,18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1
InChIKeyXVEGRRNVDZTZNZ-QHCPKHFHSA-N
XLogP3.34
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CID 53393916
1-[3-[[3-[(N'-methyl-N-phenylcarbamimidoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]-3-propan-2-ylurea
CID 10625155
4-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
CID 21428808
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577642
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-(dimethylamino)benzamide
CID 44577954
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-chlorobenzamide
CID 44577955
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-chlorobenzamide
CID 44577956
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,5-dichlorobenzamide
CID 44577957
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-fluorobenzamide
CID 44577991
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,4-difluorobenzamide
CID 44577992
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,5-difluorobenzamide
CID 44577993
(S)-3,4-difluoro-N-(1-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CID 44591892

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577990) is 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is Cc1cccc(N/C(=N/[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is XVEGRRNVDZTZNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-19-8-6-11-22(16-19)29-27(31-25(35)20-9-7-10-21(28)17-20)30-23-12-2-3-15-33(26(23)36)18-24(34)32-13-4-5-14-32/h6-11,16-17,23H,2-5,12-15,18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1.
What are the key properties of 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 493.58 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44577990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).