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

C27H32FN5O4 — CID 44578030

IUPAC4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H32FN5O4/c1-37-22-13-11-21(12-14-22)29-27(31-25(35)19-7-9-20(28)10-8-19)30-23-6-2-3-17-33(26(23)36)18-24(34)32-15-4-5-16-32/h7-14,23H,2-6,15-18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1
InChIKeyDCAIWRYENJORDJ-QHCPKHFHSA-N
MW509.58 g/mol
LogP3.04
Rot. Bonds6

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

4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44578030) has the molecular formula C27H32FN5O4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
PubChem CID44578030
Molecular FormulaC27H32FN5O4
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
SMILESCOc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H32FN5O4/c1-37-22-13-11-21(12-14-22)29-27(31-25(35)19-7-9-20(28)10-8-19)30-23-6-2-3-17-33(26(23)36)18-24(34)32-15-4-5-16-32/h7-14,23H,2-6,15-18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1
InChIKeyDCAIWRYENJORDJ-QHCPKHFHSA-N
XLogP3.04
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

US10233182, Example 26
CID 118417827
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3,4-dimethoxybenzamide
CID 44577595
(S)-3,5-difluoro-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577598
(S)-3,4-dimethoxy-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577599
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-3-methoxybenzamide
CID 44577643
(S)-N-((m-toluidino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)-4-methoxybenzamide
CID 44577644
(S)-4-methoxy-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577646
(S)-4-(dimethylamino)-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577647
(S)-3,5-dimethoxy-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577648
(S)-3-chloro-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577994
(S)-4-chloro-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577995
(S)-3,5-dichloro-N-((4-methoxyphenylamino)(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-ylamino)methylene)benzamide
CID 44577996

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The IUPAC name of 4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44578030) is 4-fluoro-N-[N-(4-methoxyphenyl)-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-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The canonical SMILES for 4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is COc1ccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
The InChIKey is DCAIWRYENJORDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-37-22-13-11-21(12-14-22)29-27(31-25(35)19-7-9-20(28)10-8-19)30-23-6-2-3-17-33(26(23)36)18-24(34)32-15-4-5-16-32/h7-14,23H,2-6,15-18H2,1H3,(H2,29,30,31,35)/t23-/m0/s1.
What are the key properties of 4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?
4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 509.58 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[N-(4-methoxyphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44578030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).