N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

C18H17N5O3 — CID 71878786

IUPACN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESO=C1CCCc2cc(C(=O)NCc3nc(-c4ccco4)n[nH]3)ccc2N1
InChIInChI=1S/C18H17N5O3/c24-16-5-1-3-11-9-12(6-7-13(11)20-16)18(25)19-10-15-21-17(23-22-15)14-4-2-8-26-14/h2,4,6-9H,1,3,5,10H2,(H,19,25)(H,20,24)(H,21,22,23)
InChIKeyHIJWFJVDUFQOHH-UHFFFAOYSA-N
MW351.37 g/mol
LogP2.27
Rot. Bonds4

About N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide

N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (PubChem CID 71878786) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.

Molecular Properties

Compound NameN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
PubChem CID71878786
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC NameN-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
SMILESO=C1CCCc2cc(C(=O)NCc3nc(-c4ccco4)n[nH]3)ccc2N1
InChIInChI=1S/C18H17N5O3/c24-16-5-1-3-11-9-12(6-7-13(11)20-16)18(25)19-10-15-21-17(23-22-15)14-4-2-8-26-14/h2,4,6-9H,1,3,5,10H2,(H,19,25)(H,20,24)(H,21,22,23)
InChIKeyHIJWFJVDUFQOHH-UHFFFAOYSA-N
XLogP2.27
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The IUPAC name of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide (CID 71878786) is N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide.
What is the SMILES notation for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The canonical SMILES for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is O=C1CCCc2cc(C(=O)NCc3nc(-c4ccco4)n[nH]3)ccc2N1.
What is the InChIKey of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
The InChIKey is HIJWFJVDUFQOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c24-16-5-1-3-11-9-12(6-7-13(11)20-16)18(25)19-10-15-21-17(23-22-15)14-4-2-8-26-14/h2,4,6-9H,1,3,5,10H2,(H,19,25)(H,20,24)(H,21,22,23).
What are the key properties of N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide?
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide is sourced from PubChem (CID 71878786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).