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

C17H28N4O2 — CID 95908854

IUPACN-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCC(C)[C@@H](C)N(C(=O)Cn1nc2n(c1=O)CCCCC2)C1CC1
InChIInChI=1S/C17H28N4O2/c1-12(2)13(3)21(14-8-9-14)16(22)11-20-17(23)19-10-6-4-5-7-15(19)18-20/h12-14H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyCBCIEFXYQQKPCR-CYBMUJFWSA-N
MW320.44 g/mol
LogP1.81
Rot. Bonds5

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

N-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (PubChem CID 95908854) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2R)-3-methylbutan-2-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-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
PubChem CID95908854
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
SMILESCC(C)[C@@H](C)N(C(=O)Cn1nc2n(c1=O)CCCCC2)C1CC1
InChIInChI=1S/C17H28N4O2/c1-12(2)13(3)21(14-8-9-14)16(22)11-20-17(23)19-10-6-4-5-7-15(19)18-20/h12-14H,4-11H2,1-3H3/t13-/m1/s1
InChIKeyCBCIEFXYQQKPCR-CYBMUJFWSA-N
XLogP1.81
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2R)-3-methylbutan-2-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-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide (CID 95908854) is N-cyclopropyl-N-[(2R)-3-methylbutan-2-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-cyclopropyl-N-[(2R)-3-methylbutan-2-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-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide is CC(C)[C@@H](C)N(C(=O)Cn1nc2n(c1=O)CCCCC2)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
The InChIKey is CBCIEFXYQQKPCR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-12(2)13(3)21(14-8-9-14)16(22)11-20-17(23)19-10-6-4-5-7-15(19)18-20/h12-14H,4-11H2,1-3H3/t13-/m1/s1.
What are the key properties of N-cyclopropyl-N-[(2R)-3-methylbutan-2-yl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide?
N-cyclopropyl-N-[(2R)-3-methylbutan-2-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 320.44 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(2R)-3-methylbutan-2-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 95908854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).