N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide

C32H31FN4O5 — CID 42678163

IUPACN-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)c4ccco4)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H31FN4O5/c1-41-26-12-7-23(8-13-26)32(40)37-16-3-15-36(17-18-37)28-14-11-25(35-31(39)29-4-2-19-42-29)20-27(28)30(38)34-21-22-5-9-24(33)10-6-22/h2,4-14,19-20H,3,15-18,21H2,1H3,(H,34,38)(H,35,39)
InChIKeyGIECVIFHWAYZOU-UHFFFAOYSA-N
MW570.62 g/mol
LogP4.96
Rot. Bonds8

About N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide

N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide (PubChem CID 42678163) has the molecular formula C32H31FN4O5 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
PubChem CID42678163
Molecular FormulaC32H31FN4O5
Molecular Weight570.62 g/mol
Exact Mass570.23
IUPAC NameN-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)c4ccco4)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H31FN4O5/c1-41-26-12-7-23(8-13-26)32(40)37-16-3-15-36(17-18-37)28-14-11-25(35-31(39)29-4-2-19-42-29)20-27(28)30(38)34-21-22-5-9-24(33)10-6-22/h2,4-14,19-20H,3,15-18,21H2,1H3,(H,34,38)(H,35,39)
InChIKeyGIECVIFHWAYZOU-UHFFFAOYSA-N
XLogP4.96
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(4-fluorophenyl)methyl]-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-5-(3-methylbutanoylamino)benzamide
CID 42678167
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-(furan-2-carbonyl)-1,4-diazepan-1-yl]-5-(2-methylpropanoylamino)benzamide
CID 42678153
N-[(4-fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678199
5-(cyclopentanecarbonylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]benzamide
CID 42678160
2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-N-[(4-fluorophenyl)methyl]-5-[(2-methoxyacetyl)amino]benzamide
CID 42678242
5-(ethylcarbamoylamino)-N-[(4-fluorophenyl)methyl]-2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42678996
N-[4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 42678536
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-pyrrolidin-1-ylphenyl]-2,6-dimethoxybenzamide
CID 1063571
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-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide (CID 42678163) is N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide is COc1ccc(C(=O)N2CCCN(c3ccc(NC(=O)c4ccco4)cc3C(=O)NCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide?
The InChIKey is GIECVIFHWAYZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O5/c1-41-26-12-7-23(8-13-26)32(40)37-16-3-15-36(17-18-37)28-14-11-25(35-31(39)29-4-2-19-42-29)20-27(28)30(38)34-21-22-5-9-24(33)10-6-22/h2,4-14,19-20H,3,15-18,21H2,1H3,(H,34,38)(H,35,39).
What are the key properties of N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide?
N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide has a molecular weight of 570.62 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)methylcarbamoyl]-4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 42678163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).