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

C27H32FN5O3 — CID 44577991

IUPAC4-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)c2ccc(F)cc2)c1
InChIInChI=1S/C27H32FN5O3/c1-19-7-6-8-22(17-19)29-27(31-25(35)20-10-12-21(28)13-11-20)30-23-9-2-3-16-33(26(23)36)18-24(34)32-14-4-5-15-32/h6-8,10-13,17,23H,2-5,9,14-16,18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1
InChIKeyFGXDPZJRQYWXEB-QHCPKHFHSA-N
MW493.58 g/mol
LogP3.34
Rot. Bonds5

About 4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577991) has the molecular formula C27H32FN5O3 and a molecular weight of 493.58 g/mol. Its IUPAC name is 4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
PubChem CID44577991
Molecular FormulaC27H32FN5O3
Molecular Weight493.58 g/mol
Exact Mass493.25
IUPAC Name4-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)c2ccc(F)cc2)c1
InChIInChI=1S/C27H32FN5O3/c1-19-7-6-8-22(17-19)29-27(31-25(35)20-10-12-21(28)13-11-20)30-23-9-2-3-16-33(26(23)36)18-24(34)32-14-4-5-15-32/h6-8,10-13,17,23H,2-5,9,14-16,18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1
InChIKeyFGXDPZJRQYWXEB-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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Frequently Asked Questions

What is the IUPAC name of 4-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 4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577991) is 4-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 4-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 4-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)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is FGXDPZJRQYWXEB-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32FN5O3/c1-19-7-6-8-22(17-19)29-27(31-25(35)20-10-12-21(28)13-11-20)30-23-9-2-3-16-33(26(23)36)18-24(34)32-14-4-5-15-32/h6-8,10-13,17,23H,2-5,9,14-16,18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1.
What are the key properties of 4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
4-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 4-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 44577991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).