N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide

C14H21N7O — CID 131663731

IUPACN-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
SMILESCC(C)NC(=O)N1Cc2nccn2CC(Cn2cncn2)C1
InChIInChI=1S/C14H21N7O/c1-11(2)18-14(22)20-6-12(7-21-10-15-9-17-21)5-19-4-3-16-13(19)8-20/h3-4,9-12H,5-8H2,1-2H3,(H,18,22)
InChIKeyKBTUXWJMTNIKSU-UHFFFAOYSA-N
MW303.37 g/mol
LogP0.72
Rot. Bonds3

About N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide

N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide (PubChem CID 131663731) has the molecular formula C14H21N7O and a molecular weight of 303.37 g/mol. Its IUPAC name is N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
PubChem CID131663731
Molecular FormulaC14H21N7O
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC NameN-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
SMILESCC(C)NC(=O)N1Cc2nccn2CC(Cn2cncn2)C1
InChIInChI=1S/C14H21N7O/c1-11(2)18-14(22)20-6-12(7-21-10-15-9-17-21)5-19-4-3-16-13(19)8-20/h3-4,9-12H,5-8H2,1-2H3,(H,18,22)
InChIKeyKBTUXWJMTNIKSU-UHFFFAOYSA-N
XLogP0.72
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylcyclobutyl)-[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 131681623
6-[(2-oxopyrrolidin-1-yl)methyl]-N-propan-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 134069068
(6R)-N-propan-2-yl-6-(pyridin-3-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 97462500
(3-fluoro-4-pyridinyl)-[(6S)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methanone
CID 97389417
8-(oxolan-3-ylmethyl)-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826652
8-[(6-methyl-2-pyridinyl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 131649051
2-methyl-4-[[6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]methyl]-1,3-thiazole
CID 134073690
8-[(6-methyl-2-pyridinyl)methyl]-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155836661
N-cyclopentyl-6-(ethoxymethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide
CID 131646561
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)propanoic acid
CID 55143467
(2S)-N-pyrimidin-2-yl-2-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propanamide
CID 95314174
N-[2-[6-(morpholin-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-8-yl]-2-oxoethyl]acetamide
CID 131660492

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide?
The IUPAC name of N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide (CID 131663731) is N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide.
What is the SMILES notation for N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide?
The canonical SMILES for N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide is CC(C)NC(=O)N1Cc2nccn2CC(Cn2cncn2)C1.
What is the InChIKey of N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide?
The InChIKey is KBTUXWJMTNIKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N7O/c1-11(2)18-14(22)20-6-12(7-21-10-15-9-17-21)5-19-4-3-16-13(19)8-20/h3-4,9-12H,5-8H2,1-2H3,(H,18,22).
What are the key properties of N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide?
N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide has a molecular weight of 303.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-6-(1,2,4-triazol-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide is sourced from PubChem (CID 131663731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).