2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide

C27H33FN4O3 — CID 42675257

IUPAC2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C27H33FN4O3/c1-3-30(4-2)27(35)23-18-22(29-25(33)20-7-5-8-21(28)17-20)11-12-24(23)31-13-6-14-32(16-15-31)26(34)19-9-10-19/h5,7-8,11-12,17-19H,3-4,6,9-10,13-16H2,1-2H3,(H,29,33)
InChIKeyGMSZOLSUKZPBBB-UHFFFAOYSA-N
MW480.58 g/mol
LogP4.01
Rot. Bonds7

About 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide

2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide (PubChem CID 42675257) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide.

Molecular Properties

Compound Name2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide
PubChem CID42675257
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide
SMILESCCN(CC)C(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C27H33FN4O3/c1-3-30(4-2)27(35)23-18-22(29-25(33)20-7-5-8-21(28)17-20)11-12-24(23)31-13-6-14-32(16-15-31)26(34)19-9-10-19/h5,7-8,11-12,17-19H,3-4,6,9-10,13-16H2,1-2H3,(H,29,33)
InChIKeyGMSZOLSUKZPBBB-UHFFFAOYSA-N
XLogP4.01
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.01
H-Bond Donors ≤ 51
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-benzamido-2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675254
5-benzamido-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethylbenzamide
CID 42675297
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N,N-diethyl-5-[(2-fluorobenzoyl)amino]benzamide
CID 42673115
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(diethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42675249
5-benzamido-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 42757077
N,N-diethyl-5-[(3-fluorophenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 1066998
3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 42678533
5-amino-N,N-diethyl-2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]benzamide
CID 42671655
N-tert-butyl-4-[4-(cyclopropanecarbonylamino)-2-(diethylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 42675412
5-(cyclopropanecarbonylamino)-N,N-diethyl-2-pyrrolidin-1-ylbenzamide
CID 771581
N,N-diethyl-5-[(4-ethylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 1066044

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide?
The IUPAC name of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide (CID 42675257) is 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide.
What is the SMILES notation for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide?
The canonical SMILES for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide is CCN(CC)C(=O)c1cc(NC(=O)c2cccc(F)c2)ccc1N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide?
The InChIKey is GMSZOLSUKZPBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-3-30(4-2)27(35)23-18-22(29-25(33)20-7-5-8-21(28)17-20)11-12-24(23)31-13-6-14-32(16-15-31)26(34)19-9-10-19/h5,7-8,11-12,17-19H,3-4,6,9-10,13-16H2,1-2H3,(H,29,33).
What are the key properties of 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide?
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide has a molecular weight of 480.58 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide is sourced from PubChem (CID 42675257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).