N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C17H27N5O2 — CID 91922471

IUPACN-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESO=C(NC1CCCCC1)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H27N5O2/c23-16(18-14-4-2-1-3-5-14)20-9-8-15-19-22(12-13-6-7-13)17(24)21(15)11-10-20/h13-14H,1-12H2,(H,18,23)
InChIKeyYXALBXZMNBBQFC-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.36
Rot. Bonds3

About N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 91922471) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID91922471
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC NameN-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESO=C(NC1CCCCC1)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H27N5O2/c23-16(18-14-4-2-1-3-5-14)20-9-8-15-19-22(12-13-6-7-13)17(24)21(15)11-10-20/h13-14H,1-12H2,(H,18,23)
InChIKeyYXALBXZMNBBQFC-UHFFFAOYSA-N
XLogP1.36
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-Cyclohexyl-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197888
7-Amino-2-(cyclopropylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488133
2-(Cyclopropylmethyl)-7-(methylamino)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488134
2-(Cyclopropylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910676
N-cyclohexyl-N'-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea
CID 91910856
N-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N'-propylurea
CID 91922684
N'-isobutyl-N-methyl-N-(2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91922716
N-Cyclohexyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197869
N-cyclohexyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 36281855
1-[2-(Azepan-1-yl)-3-methylbutyl]-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 55793431
N-cyclopropyl-2-oxo-2-[4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazin-1-yl]acetamide
CID 55800420
N-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 71879468

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 91922471) is N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is O=C(NC1CCCCC1)N1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is YXALBXZMNBBQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2/c23-16(18-14-4-2-1-3-5-14)20-9-8-15-19-22(12-13-6-7-13)17(24)21(15)11-10-20/h13-14H,1-12H2,(H,18,23).
What are the key properties of N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(cyclopropylmethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 91922471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).