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

C14H18N4O3 — CID 91910762

IUPACN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)c1ccoc1)CC2
InChIInChI=1S/C14H18N4O3/c1-20-9-13-17-16-12-3-2-11(4-6-18(12)13)15-14(19)10-5-7-21-8-10/h5,7-8,11H,2-4,6,9H2,1H3,(H,15,19)
InChIKeyBVVDTWGEAYKPPR-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.15
Rot. Bonds4

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

N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide (PubChem CID 91910762) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide
PubChem CID91910762
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide
SMILESCOCc1nnc2n1CCC(NC(=O)c1ccoc1)CC2
InChIInChI=1S/C14H18N4O3/c1-20-9-13-17-16-12-3-2-11(4-6-18(12)13)15-14(19)10-5-7-21-8-10/h5,7-8,11H,2-4,6,9H2,1H3,(H,15,19)
InChIKeyBVVDTWGEAYKPPR-UHFFFAOYSA-N
XLogP1.15
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide?
The IUPAC name of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide (CID 91910762) is N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide.
What is the SMILES notation for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide?
The canonical SMILES for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide is COCc1nnc2n1CCC(NC(=O)c1ccoc1)CC2.
What is the InChIKey of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide?
The InChIKey is BVVDTWGEAYKPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-20-9-13-17-16-12-3-2-11(4-6-18(12)13)15-14(19)10-5-7-21-8-10/h5,7-8,11H,2-4,6,9H2,1H3,(H,15,19).
What are the key properties of N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide?
N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide has a molecular weight of 290.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]furan-3-carboxamide is sourced from PubChem (CID 91910762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).