N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide

C28H31FN4O4 — CID 42678153

IUPACN-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCN(C(=O)c3ccco3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C28H31FN4O4/c1-19(2)26(34)31-22-10-11-24(23(17-22)27(35)30-18-20-6-8-21(29)9-7-20)32-12-4-13-33(15-14-32)28(36)25-5-3-16-37-25/h3,5-11,16-17,19H,4,12-15,18H2,1-2H3,(H,30,35)(H,31,34)
InChIKeySFQGFMMPKQMLNL-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.30
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide

N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide (PubChem CID 42678153) has the molecular formula C28H31FN4O4 and a molecular weight of 506.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
PubChem CID42678153
Molecular FormulaC28H31FN4O4
Molecular Weight506.58 g/mol
Exact Mass506.23
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
SMILESCC(C)C(=O)Nc1ccc(N2CCCN(C(=O)c3ccco3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C28H31FN4O4/c1-19(2)26(34)31-22-10-11-24(23(17-22)27(35)30-18-20-6-8-21(29)9-7-20)32-12-4-13-33(15-14-32)28(36)25-5-3-16-37-25/h3,5-11,16-17,19H,4,12-15,18H2,1-2H3,(H,30,35)(H,31,34)
InChIKeySFQGFMMPKQMLNL-UHFFFAOYSA-N
XLogP4.30
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
CID 42678160
N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175
N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671907
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
N-benzyl-5-(2-methylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 1065967
2-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-5-(2-methylpropanoylamino)benzamide
CID 4587534
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
CID 42678242
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678996
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671914

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide (CID 42678153) is N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide is CC(C)C(=O)Nc1ccc(N2CCCN(C(=O)c3ccco3)CC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide?
The InChIKey is SFQGFMMPKQMLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-19(2)26(34)31-22-10-11-24(23(17-22)27(35)30-18-20-6-8-21(29)9-7-20)32-12-4-13-33(15-14-32)28(36)25-5-3-16-37-25/h3,5-11,16-17,19H,4,12-15,18H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide?
N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide has a molecular weight of 506.58 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide is sourced from PubChem (CID 42678153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).