N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C23H25FN4O3 — CID 112825359

IUPACN-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1)C1CC1
InChIInChI=1S/C23H25FN4O3/c24-18-6-4-17(5-7-18)22(30)27-12-1-13-28(15-14-27)23(31)26-20-10-8-19(9-11-20)25-21(29)16-2-3-16/h4-11,16H,1-3,12-15H2,(H,25,29)(H,26,31)
InChIKeyZNLLARDRCNKTEZ-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.55
Rot. Bonds4

About N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 112825359) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID112825359
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC NameN-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1)C1CC1
InChIInChI=1S/C23H25FN4O3/c24-18-6-4-17(5-7-18)22(30)27-12-1-13-28(15-14-27)23(31)26-20-10-8-19(9-11-20)25-21(29)16-2-3-16/h4-11,16H,1-3,12-15H2,(H,25,29)(H,26,31)
InChIKeyZNLLARDRCNKTEZ-UHFFFAOYSA-N
XLogP3.55
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-[4-(4-acetyl-1,4-diazepane-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 134061665
4-(4-fluorobenzoyl)-N-[4-(4-methylphenoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 112824763
N-[3-(cyclopropanecarbonylamino)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 38324789
N-[4-(1,4-diazepane-1-carbonyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 119418264
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223995
N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824486
(3S)-3-N-(4-fluorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9070375
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
2-(4-fluorophenyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 55698518
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 112825359) is N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(NC(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cc1)C1CC1.
What is the InChIKey of N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZNLLARDRCNKTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c24-18-6-4-17(5-7-18)22(30)27-12-1-13-28(15-14-27)23(31)26-20-10-8-19(9-11-20)25-21(29)16-2-3-16/h4-11,16H,1-3,12-15H2,(H,25,29)(H,26,31).
What are the key properties of N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112825359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).