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

C17H22N4O3 — CID 91910908

IUPACN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H22N4O3/c1-11-14(7-9-24-11)16(22)18-13-4-5-15-19-21(10-12-2-3-12)17(23)20(15)8-6-13/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,22)
InChIKeyJDHDGROMBOURAI-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.49
Rot. Bonds4

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

N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide (PubChem CID 91910908) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide
PubChem CID91910908
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC NameN-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C17H22N4O3/c1-11-14(7-9-24-11)16(22)18-13-4-5-15-19-21(10-12-2-3-12)17(23)20(15)8-6-13/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,22)
InChIKeyJDHDGROMBOURAI-UHFFFAOYSA-N
XLogP1.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide (CID 91910908) is N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide?
The InChIKey is JDHDGROMBOURAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-14(7-9-24-11)16(22)18-13-4-5-15-19-21(10-12-2-3-12)17(23)20(15)8-6-13/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,22).
What are the key properties of N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide?
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide has a molecular weight of 330.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 91910908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).