4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide

C24H29FN4O — CID 86882888

IUPAC4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN4O/c1-18-21(22-5-2-3-6-23(22)27-18)11-12-26-24(30)29-14-4-13-28(15-16-29)17-19-7-9-20(25)10-8-19/h2-3,5-10,27H,4,11-17H2,1H3,(H,26,30)
InChIKeyQFCXDZFMLGLUGA-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.08
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide

4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide (PubChem CID 86882888) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
PubChem CID86882888
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C24H29FN4O/c1-18-21(22-5-2-3-6-23(22)27-18)11-12-26-24(30)29-14-4-13-28(15-16-29)17-19-7-9-20(25)10-8-19/h2-3,5-10,27H,4,11-17H2,1H3,(H,26,30)
InChIKeyQFCXDZFMLGLUGA-UHFFFAOYSA-N
XLogP4.08
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1-benzothiophen-3-yl)ethyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 112838091
4-[(4-fluorophenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-1,4-diazepane-1-carboxamide
CID 122570069
3-(azepan-1-ylmethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
CID 86888651
(3S)-3-(hydroxymethyl)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboxamide
CID 95604431
4-[2-(2-methyl-1H-indol-3-yl)acetyl]-N-propyl-1,4-diazepane-1-carboxamide
CID 110813868
4-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
CID 36856446
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 71868369
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide;molecular hydrogen
CID 143541774
2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 31987168
N-[2-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]methanesulfonamide
CID 86934979

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide (CID 86882888) is 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide is Cc1[nH]c2ccccc2c1CCNC(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is QFCXDZFMLGLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-18-21(22-5-2-3-6-23(22)27-18)11-12-26-24(30)29-14-4-13-28(15-16-29)17-19-7-9-20(25)10-8-19/h2-3,5-10,27H,4,11-17H2,1H3,(H,26,30).
What are the key properties of 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide?
4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 408.52 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 86882888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).