N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide

C22H27N5O — CID 121496739

IUPACN-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCn1ncc2ccccc21)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N5O/c28-22(23-12-6-15-27-21-11-5-4-8-19(21)18-24-27)26-14-7-13-25(16-17-26)20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,23,28)
InChIKeyGKLRUTNIFYZBIN-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.35
Rot. Bonds5

About N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide

N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 121496739) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide
PubChem CID121496739
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC NameN-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCCCn1ncc2ccccc21)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C22H27N5O/c28-22(23-12-6-15-27-21-11-5-4-8-19(21)18-24-27)26-14-7-13-25(16-17-26)20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,23,28)
InChIKeyGKLRUTNIFYZBIN-UHFFFAOYSA-N
XLogP3.35
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
N-(3-morpholin-4-ylpropyl)-4-phenylpiperazine-1-carboxamide
CID 14763453
(1S,6R)-6-(3-indazol-1-ylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 95738885
N-(3-indazol-1-ylpropyl)-3-methylsulfonylpropanamide
CID 131934698
4-phenyl-N-(3-phenylbutyl)-1,4-diazepane-1-carboxamide
CID 86876623
4-(3-hydroxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboxamide
CID 112837389
4-phenyl-N-propylpiperazine-1-carboxamide
CID 4597533
N-(3-methoxypropyl)-4-phenylpiperazine-1-carboxamide
CID 47128071
4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
N-(3-indazol-1-ylpropyl)-1-propan-2-ylpiperidine-4-carboxamide
CID 72845118
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912

Frequently Asked Questions

What is the IUPAC name of N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide (CID 121496739) is N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide is O=C(NCCCn1ncc2ccccc21)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is GKLRUTNIFYZBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c28-22(23-12-6-15-27-21-11-5-4-8-19(21)18-24-27)26-14-7-13-25(16-17-26)20-9-2-1-3-10-20/h1-5,8-11,18H,6-7,12-17H2,(H,23,28).
What are the key properties of N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide?
N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-indazol-1-ylpropyl)-4-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 121496739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).