(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide

C13H20N6O2 — CID 97080639

IUPAC(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide
SMILESO=C1NC[C@H](C(=O)NCCc2nnc3n2CCCCC3)N1
InChIInChI=1S/C13H20N6O2/c20-12(9-8-15-13(21)16-9)14-6-5-11-18-17-10-4-2-1-3-7-19(10)11/h9H,1-8H2,(H,14,20)(H2,15,16,21)/t9-/m1/s1
InChIKeyKEJGHPFXMHATOM-SECBINFHSA-N
MW292.34 g/mol
LogP-0.66
Rot. Bonds4

About (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide

(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide (PubChem CID 97080639) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide
PubChem CID97080639
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide
SMILESO=C1NC[C@H](C(=O)NCCc2nnc3n2CCCCC3)N1
InChIInChI=1S/C13H20N6O2/c20-12(9-8-15-13(21)16-9)14-6-5-11-18-17-10-4-2-1-3-7-19(10)11/h9H,1-8H2,(H,14,20)(H2,15,16,21)/t9-/m1/s1
InChIKeyKEJGHPFXMHATOM-SECBINFHSA-N
XLogP-0.66
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide with MolForge

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Related Compounds

2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 47137277
(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
CID 119872033
(2S,3S,4R)-3,4-dihydroxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-2-carboxamide
CID 167848644
2-pyrrolidin-2-yl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 119839638
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
2-propyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039131
3-[(2R)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 94097736
3-[(2S)-oxolan-2-yl]-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 94097735
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
(Z)-2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pent-2-enamide
CID 51079892
2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 154736624
2-(4-bromophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 51304500

Frequently Asked Questions

What is the IUPAC name of (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide?
The IUPAC name of (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide (CID 97080639) is (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide is O=C1NC[C@H](C(=O)NCCc2nnc3n2CCCCC3)N1.
What is the InChIKey of (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide?
The InChIKey is KEJGHPFXMHATOM-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N6O2/c20-12(9-8-15-13(21)16-9)14-6-5-11-18-17-10-4-2-1-3-7-19(10)11/h9H,1-8H2,(H,14,20)(H2,15,16,21)/t9-/m1/s1.
What are the key properties of (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide?
(4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide has a molecular weight of 292.34 g/mol, XLogP of -0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-oxo-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]imidazolidine-4-carboxamide is sourced from PubChem (CID 97080639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).