N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide

C16H21BrFN3O — CID 49124698

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)N1CCCN(C2CC2)CC1
InChIInChI=1S/C16H21BrFN3O/c17-13-2-5-15(18)12(10-13)11-19-16(22)21-7-1-6-20(8-9-21)14-3-4-14/h2,5,10,14H,1,3-4,6-9,11H2,(H,19,22)
InChIKeyRTHDIJJDGLVLGA-UHFFFAOYSA-N
MW370.27 g/mol
LogP2.97
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide (PubChem CID 49124698) has the molecular formula C16H21BrFN3O and a molecular weight of 370.27 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide
PubChem CID49124698
Molecular FormulaC16H21BrFN3O
Molecular Weight370.27 g/mol
Exact Mass369.09
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1cc(Br)ccc1F)N1CCCN(C2CC2)CC1
InChIInChI=1S/C16H21BrFN3O/c17-13-2-5-15(18)12(10-13)11-19-16(22)21-7-1-6-20(8-9-21)14-3-4-14/h2,5,10,14H,1,3-4,6-9,11H2,(H,19,22)
InChIKeyRTHDIJJDGLVLGA-UHFFFAOYSA-N
XLogP2.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 115171561
4-cyclopentyl-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 38947749
4-cyclopropyl-N-[(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane-1-carboxamide
CID 49121588
N-[(2,5-difluorophenyl)methyl]-4-[(3R)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 126422700
N-[(2,5-difluorophenyl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine-1-carboxamide
CID 126422699
1-[(5-bromo-2-fluorophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122233
4-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113103417
4-cycloheptyl-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109024
1-[(5-bromo-2-fluorophenyl)methyl]-3-cyclopropylurea
CID 47176805
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
1-acetyl-N-[(5-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 47162787

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide (CID 49124698) is N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide is O=C(NCc1cc(Br)ccc1F)N1CCCN(C2CC2)CC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide?
The InChIKey is RTHDIJJDGLVLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3O/c17-13-2-5-15(18)12(10-13)11-19-16(22)21-7-1-6-20(8-9-21)14-3-4-14/h2,5,10,14H,1,3-4,6-9,11H2,(H,19,22).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide has a molecular weight of 370.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 49124698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).