N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide

C35H35FN4O4 — CID 42678204

IUPACN-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C)cc4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C35H35FN4O4/c1-24-7-11-26(12-8-24)35(43)40-18-4-17-39(19-20-40)32-16-15-29(38-33(41)27-5-3-6-30(21-27)44-2)22-31(32)34(42)37-23-25-9-13-28(36)14-10-25/h3,5-16,21-22H,4,17-20,23H2,1-2H3,(H,37,42)(H,38,41)
InChIKeyBNTWZZOFRJEFNH-UHFFFAOYSA-N
MW594.69 g/mol
LogP5.68
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide

N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide (PubChem CID 42678204) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
PubChem CID42678204
Molecular FormulaC35H35FN4O4
Molecular Weight594.69 g/mol
Exact Mass594.26
IUPAC NameN-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C)cc4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)c1
InChIInChI=1S/C35H35FN4O4/c1-24-7-11-26(12-8-24)35(43)40-18-4-17-39(19-20-40)32-16-15-29(38-33(41)27-5-3-6-30(21-27)44-2)22-31(32)34(42)37-23-25-9-13-28(36)14-10-25/h3,5-16,21-22H,4,17-20,23H2,1-2H3,(H,37,42)(H,38,41)
InChIKeyBNTWZZOFRJEFNH-UHFFFAOYSA-N
XLogP5.68
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.68
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

N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678519
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678996
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
CID 42678222
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
CID 42678242
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2R)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98198614
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]benzamide
CID 98198612
2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]benzamide
CID 42678253
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide (CID 42678204) is N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide is COc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(C)cc4)CC3)c(C(=O)NCc3ccc(F)cc3)c2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
The InChIKey is BNTWZZOFRJEFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4/c1-24-7-11-26(12-8-24)35(43)40-18-4-17-39(19-20-40)32-16-15-29(38-33(41)27-5-3-6-30(21-27)44-2)22-31(32)34(42)37-23-25-9-13-28(36)14-10-25/h3,5-16,21-22H,4,17-20,23H2,1-2H3,(H,37,42)(H,38,41).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide?
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide has a molecular weight of 594.69 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 42678204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).