N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide

C17H24FN3O — CID 51104070

IUPACN-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1CC1)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C17H24FN3O/c18-16-5-2-1-4-15(16)13-20-8-3-9-21(11-10-20)17(22)19-12-14-6-7-14/h1-2,4-5,14H,3,6-13H2,(H,19,22)
InChIKeyOTTKNHRFEDJECT-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.45
Rot. Bonds4

About N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide

N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide (PubChem CID 51104070) has the molecular formula C17H24FN3O and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
PubChem CID51104070
Molecular FormulaC17H24FN3O
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC NameN-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
SMILESO=C(NCC1CC1)N1CCCN(Cc2ccccc2F)CC1
InChIInChI=1S/C17H24FN3O/c18-16-5-2-1-4-15(16)13-20-8-3-9-21(11-10-20)17(22)19-12-14-6-7-14/h1-2,4-5,14H,3,6-13H2,(H,19,22)
InChIKeyOTTKNHRFEDJECT-UHFFFAOYSA-N
XLogP2.45
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
N-cycloheptyl-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107381
N-[2-(dimethylamino)ethyl]-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113105789
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
N-[[(3S)-1-ethylpiperidin-3-yl]methyl]-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 126431258
3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]thiolane-2-carboxamide
CID 71991294
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 75423564
(3S)-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]piperidin-3-amine
CID 51656625
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87000022

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide (CID 51104070) is N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide is O=C(NCC1CC1)N1CCCN(Cc2ccccc2F)CC1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide?
The InChIKey is OTTKNHRFEDJECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O/c18-16-5-2-1-4-15(16)13-20-8-3-9-21(11-10-20)17(22)19-12-14-6-7-14/h1-2,4-5,14H,3,6-13H2,(H,19,22).
What are the key properties of N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide?
N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide has a molecular weight of 305.40 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 51104070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).