5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide

C30H34FN5O3 — CID 42678996

IUPAC5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
SMILESCCNC(=O)Nc1ccc(N2CCCN(C(=O)c3ccc(C)cc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C30H34FN5O3/c1-3-32-30(39)34-25-13-14-27(26(19-25)28(37)33-20-22-7-11-24(31)12-8-22)35-15-4-16-36(18-17-35)29(38)23-9-5-21(2)6-10-23/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,33,37)(H2,32,34,39)
InChIKeyPPDKEXYSHNXGJQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.56
Rot. Bonds7

About 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide

5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 42678996) has the molecular formula C30H34FN5O3 and a molecular weight of 531.63 g/mol. Its IUPAC name is 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound Name5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
PubChem CID42678996
Molecular FormulaC30H34FN5O3
Molecular Weight531.63 g/mol
Exact Mass531.26
IUPAC Name5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
SMILESCCNC(=O)Nc1ccc(N2CCCN(C(=O)c3ccc(C)cc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C30H34FN5O3/c1-3-32-30(39)34-25-13-14-27(26(19-25)28(37)33-20-22-7-11-24(31)12-8-22)35-15-4-16-36(18-17-35)29(38)23-9-5-21(2)6-10-23/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,33,37)(H2,32,34,39)
InChIKeyPPDKEXYSHNXGJQ-UHFFFAOYSA-N
XLogP4.56
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065616
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]benzamide
CID 98369641
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
CID 42678242
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186

Frequently Asked Questions

What is the IUPAC name of 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide (CID 42678996) is 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide is CCNC(=O)Nc1ccc(N2CCCN(C(=O)c3ccc(C)cc3)CC2)c(C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is PPDKEXYSHNXGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O3/c1-3-32-30(39)34-25-13-14-27(26(19-25)28(37)33-20-22-7-11-24(31)12-8-22)35-15-4-16-36(18-17-35)29(38)23-9-5-21(2)6-10-23/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,33,37)(H2,32,34,39).
What are the key properties of 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 531.63 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 42678996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).