N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide

C15H16ClFN4O — CID 155498932

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1c(F)cccc1Cl)c1cn2c(n1)CCNCC2
InChIInChI=1S/C15H16ClFN4O/c16-11-2-1-3-12(17)10(11)8-19-15(22)13-9-21-7-6-18-5-4-14(21)20-13/h1-3,9,18H,4-8H2,(H,19,22)
InChIKeyFQYHOJHJKANOKR-UHFFFAOYSA-N
MW322.77 g/mol
LogP1.75
Rot. Bonds3

About N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide (PubChem CID 155498932) has the molecular formula C15H16ClFN4O and a molecular weight of 322.77 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
PubChem CID155498932
Molecular FormulaC15H16ClFN4O
Molecular Weight322.77 g/mol
Exact Mass322.10
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
SMILESO=C(NCc1c(F)cccc1Cl)c1cn2c(n1)CCNCC2
InChIInChI=1S/C15H16ClFN4O/c16-11-2-1-3-12(17)10(11)8-19-15(22)13-9-21-7-6-18-5-4-14(21)20-13/h1-3,9,18H,4-8H2,(H,19,22)
InChIKeyFQYHOJHJKANOKR-UHFFFAOYSA-N
XLogP1.75
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;dihydrochloride
CID 155971749
N-(2,2-dimethylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155917461
N-(2-methylpropyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;dihydrochloride
CID 155972943
N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155495465
N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 155503014
N-[2-(1-oxophthalazin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;hydrochloride
CID 155937998
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide;dihydrochloride
CID 155939061
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
N-[(2-chloro-6-fluorophenyl)methyl]-2-hydroxyacetamide
CID 82127264
pyrrolidin-1-yl(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepin-2-yl)methanone
CID 155915231
6-(2-piperazin-1-ylethylcarbamoyl)pyridine-2-carboxylic acid
CID 61408387

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide (CID 155498932) is N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide is O=C(NCc1c(F)cccc1Cl)c1cn2c(n1)CCNCC2.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide?
The InChIKey is FQYHOJHJKANOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O/c16-11-2-1-3-12(17)10(11)8-19-15(22)13-9-21-7-6-18-5-4-14(21)20-13/h1-3,9,18H,4-8H2,(H,19,22).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide has a molecular weight of 322.77 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 155498932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).