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

C35H35FN4O3 — CID 42678199

IUPACN-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C)cc4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C35H35FN4O3/c1-24-4-10-27(11-5-24)33(41)38-30-16-17-32(31(22-30)34(42)37-23-26-8-14-29(36)15-9-26)39-18-3-19-40(21-20-39)35(43)28-12-6-25(2)7-13-28/h4-17,22H,3,18-21,23H2,1-2H3,(H,37,42)(H,38,41)
InChIKeyCROQNNVZTNASAE-UHFFFAOYSA-N
MW578.69 g/mol
LogP5.98
Rot. Bonds7

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

N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 42678199) has the molecular formula C35H35FN4O3 and a molecular weight of 578.69 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
PubChem CID42678199
Molecular FormulaC35H35FN4O3
Molecular Weight578.69 g/mol
Exact Mass578.27
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C)cc4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C35H35FN4O3/c1-24-4-10-27(11-5-24)33(41)38-30-16-17-32(31(22-30)34(42)37-23-26-8-14-29(36)15-9-26)39-18-3-19-40(21-20-39)35(43)28-12-6-25(2)7-13-28/h4-17,22H,3,18-21,23H2,1-2H3,(H,37,42)(H,38,41)
InChIKeyCROQNNVZTNASAE-UHFFFAOYSA-N
XLogP5.98
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 55.98
H-Bond Donors ≤ 52
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

5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678996
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
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
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
4-[2-[(4-fluorophenyl)methylcarbamoyl]-4-(3-methylbutanoylamino)phenyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 42678723
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-(3-methylbutanoyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678175

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide (CID 42678199) is N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C)cc4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is CROQNNVZTNASAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O3/c1-24-4-10-27(11-5-24)33(41)38-30-16-17-32(31(22-30)34(42)37-23-26-8-14-29(36)15-9-26)39-18-3-19-40(21-20-39)35(43)28-12-6-25(2)7-13-28/h4-17,22H,3,18-21,23H2,1-2H3,(H,37,42)(H,38,41).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 578.69 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 42678199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).