N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

C15H22N4O3 — CID 111661701

IUPACN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C15H22N4O3/c20-10-11-5-6-12(8-11)16-14(21)9-19-15(22)18-7-3-1-2-4-13(18)17-19/h5-6,11-12,20H,1-4,7-10H2,(H,16,21)/t11-,12+/m0/s1
InChIKeyLJSFNOMLZLBQGL-NWDGAFQWSA-N
MW306.37 g/mol
LogP-0.18
Rot. Bonds4

About N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 111661701) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID111661701
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C15H22N4O3/c20-10-11-5-6-12(8-11)16-14(21)9-19-15(22)18-7-3-1-2-4-13(18)17-19/h5-6,11-12,20H,1-4,7-10H2,(H,16,21)/t11-,12+/m0/s1
InChIKeyLJSFNOMLZLBQGL-NWDGAFQWSA-N
XLogP-0.18
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide with MolForge

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Related Compounds

N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 95632611
N-cyclopropyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 36557514
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 134018805
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110908946
N-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 95146261
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-prop-2-ynylacetamide
CID 79501630
N-(2-hydroxypropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 110886642
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
N-[1-(furan-3-carbonyl)piperidin-4-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 31840193
N-(3-cyclopentylpropyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 38336541
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 111661701) is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide.
What is the SMILES notation for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The canonical SMILES for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is LJSFNOMLZLBQGL-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H22N4O3/c20-10-11-5-6-12(8-11)16-14(21)9-19-15(22)18-7-3-1-2-4-13(18)17-19/h5-6,11-12,20H,1-4,7-10H2,(H,16,21)/t11-,12+/m0/s1.
What are the key properties of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide has a molecular weight of 306.37 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is sourced from PubChem (CID 111661701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).