4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide

C24H34FN5O — CID 55913040

IUPAC4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccnc1C(NC(=O)N1CCCN(CC2CCCCC2)CC1)c1cccc(F)c1
InChIInChI=1S/C24H34FN5O/c1-28-14-11-26-23(28)22(20-9-5-10-21(25)17-20)27-24(31)30-13-6-12-29(15-16-30)18-19-7-3-2-4-8-19/h5,9-11,14,17,19,22H,2-4,6-8,12-13,15-16,18H2,1H3,(H,27,31)
InChIKeyILCVIUMHAIERCX-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.95
Rot. Bonds5

About 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide

4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 55913040) has the molecular formula C24H34FN5O and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID55913040
Molecular FormulaC24H34FN5O
Molecular Weight427.57 g/mol
Exact Mass427.27
IUPAC Name4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccnc1C(NC(=O)N1CCCN(CC2CCCCC2)CC1)c1cccc(F)c1
InChIInChI=1S/C24H34FN5O/c1-28-14-11-26-23(28)22(20-9-5-10-21(25)17-20)27-24(31)30-13-6-12-29(15-16-30)18-19-7-3-2-4-8-19/h5,9-11,14,17,19,22H,2-4,6-8,12-13,15-16,18H2,1H3,(H,27,31)
InChIKeyILCVIUMHAIERCX-UHFFFAOYSA-N
XLogP3.95
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 95134781
(2R)-2-ethyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]morpholine-4-carboxamide
CID 97097725
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46647829
3-amino-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 119837332
(1R)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 31503500
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 94149785
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
3-cyclohexyl-N-[(1-methylimidazol-2-yl)-(3-methylphenyl)methyl]propanamide
CID 110442119
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]adamantane-1-carboxamide
CID 55453673
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide (CID 55913040) is 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide is Cn1ccnc1C(NC(=O)N1CCCN(CC2CCCCC2)CC1)c1cccc(F)c1.
What is the InChIKey of 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is ILCVIUMHAIERCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O/c1-28-14-11-26-23(28)22(20-9-5-10-21(25)17-20)27-24(31)30-13-6-12-29(15-16-30)18-19-7-3-2-4-8-19/h5,9-11,14,17,19,22H,2-4,6-8,12-13,15-16,18H2,1H3,(H,27,31).
What are the key properties of 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide?
4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55913040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).