N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

C23H24BrF2N3O2 — CID 167753221

IUPACN-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC(c1cc(F)cc(Br)c1)C1CC1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24BrF2N3O2/c24-18-12-17(13-20(26)14-18)21(15-2-3-15)27-23(31)29-9-1-8-28(10-11-29)22(30)16-4-6-19(25)7-5-16/h4-7,12-15,21H,1-3,8-11H2,(H,27,31)
InChIKeyHDVWOHMDUQKPEU-UHFFFAOYSA-N
MW492.36 g/mol
LogP4.74
Rot. Bonds4

About N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide

N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 167753221) has the molecular formula C23H24BrF2N3O2 and a molecular weight of 492.36 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID167753221
Molecular FormulaC23H24BrF2N3O2
Molecular Weight492.36 g/mol
Exact Mass491.10
IUPAC NameN-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
SMILESO=C(NC(c1cc(F)cc(Br)c1)C1CC1)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24BrF2N3O2/c24-18-12-17(13-20(26)14-18)21(15-2-3-15)27-23(31)29-9-1-8-28(10-11-29)22(30)16-4-6-19(25)7-5-16/h4-7,12-15,21H,1-3,8-11H2,(H,27,31)
InChIKeyHDVWOHMDUQKPEU-UHFFFAOYSA-N
XLogP4.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromophenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824347
N-(4-bromo-3-methylphenyl)-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112824486
N-[1-(3-bromo-2-methylphenyl)ethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 167808548
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
N-[cyclobutyl-(4-fluorophenyl)methyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438681
N-[cyclopentyl-(4-fluorophenyl)methyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438322
N-[4-(cyclopropanecarbonylamino)phenyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 112825359
N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95598616
2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 119710362
1-[[cyclobutyl-(4-fluorophenyl)methyl]carbamoyl]piperidine-3-carboxylic acid
CID 122000877
N-[1-(3-bromophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55577882

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide (CID 167753221) is N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is O=C(NC(c1cc(F)cc(Br)c1)C1CC1)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is HDVWOHMDUQKPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2N3O2/c24-18-12-17(13-20(26)14-18)21(15-2-3-15)27-23(31)29-9-1-8-28(10-11-29)22(30)16-4-6-19(25)7-5-16/h4-7,12-15,21H,1-3,8-11H2,(H,27,31).
What are the key properties of N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide?
N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 492.36 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-fluorophenyl)-cyclopropylmethyl]-4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 167753221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).