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

C34H32F2N4O4 — CID 42678222

IUPAC2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccccc4F)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C34H32F2N4O4/c1-44-27-14-9-24(10-15-27)32(41)38-26-13-16-31(29(21-26)33(42)37-22-23-7-11-25(35)12-8-23)39-17-4-18-40(20-19-39)34(43)28-5-2-3-6-30(28)36/h2-3,5-16,21H,4,17-20,22H2,1H3,(H,37,42)(H,38,41)
InChIKeyRGNIWZBDDQIYBS-UHFFFAOYSA-N
MW598.65 g/mol
LogP5.51
Rot. Bonds8

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

2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide (PubChem CID 42678222) has the molecular formula C34H32F2N4O4 and a molecular weight of 598.65 g/mol. Its IUPAC name is 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide.

Molecular Properties

Compound Name2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
PubChem CID42678222
Molecular FormulaC34H32F2N4O4
Molecular Weight598.65 g/mol
Exact Mass598.24
IUPAC Name2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccccc4F)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C34H32F2N4O4/c1-44-27-14-9-24(10-15-27)32(41)38-26-13-16-31(29(21-26)33(42)37-22-23-7-11-25(35)12-8-23)39-17-4-18-40(20-19-39)34(43)28-5-2-3-6-30(28)36/h2-3,5-16,21H,4,17-20,22H2,1H3,(H,37,42)(H,38,41)
InChIKeyRGNIWZBDDQIYBS-UHFFFAOYSA-N
XLogP5.51
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 55.51
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-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
CID 42678163
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide
CID 42678165
N-[(4-fluorophenyl)methyl]-5-[(3-methoxybenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678204
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-(cyclobutanecarbonylamino)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42678089
5-benzamido-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678182
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-[(4-fluorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 42678090
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
CID 42678242
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42672561

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide?
The IUPAC name of 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide (CID 42678222) is 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide.
What is the SMILES notation for 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide?
The canonical SMILES for 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide is COc1ccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccccc4F)CC3)c(C(=O)NCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide?
The InChIKey is RGNIWZBDDQIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O4/c1-44-27-14-9-24(10-15-27)32(41)38-26-13-16-31(29(21-26)33(42)37-22-23-7-11-25(35)12-8-23)39-17-4-18-40(20-19-39)34(43)28-5-2-3-6-30(28)36/h2-3,5-16,21H,4,17-20,22H2,1H3,(H,37,42)(H,38,41).
What are the key properties of 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide?
2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide has a molecular weight of 598.65 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(4-methoxybenzoyl)amino]benzamide is sourced from PubChem (CID 42678222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).