7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C14H20N4O3 — CID 97411572

IUPAC7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCC(C)Nc1nc2c(cc1C(=O)O)CCN(C(N)=O)CC2
InChIInChI=1S/C14H20N4O3/c1-8(2)16-12-10(13(19)20)7-9-3-5-18(14(15)21)6-4-11(9)17-12/h7-8H,3-6H2,1-2H3,(H2,15,21)(H,16,17)(H,19,20)
InChIKeyJGEJWKUATIYTDJ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.08
Rot. Bonds3

About 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 97411572) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID97411572
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESCC(C)Nc1nc2c(cc1C(=O)O)CCN(C(N)=O)CC2
InChIInChI=1S/C14H20N4O3/c1-8(2)16-12-10(13(19)20)7-9-3-5-18(14(15)21)6-4-11(9)17-12/h7-8H,3-6H2,1-2H3,(H2,15,21)(H,16,17)(H,19,20)
InChIKeyJGEJWKUATIYTDJ-UHFFFAOYSA-N
XLogP1.08
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 97411572) is 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is CC(C)Nc1nc2c(cc1C(=O)O)CCN(C(N)=O)CC2.
What is the InChIKey of 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is JGEJWKUATIYTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-8(2)16-12-10(13(19)20)7-9-3-5-18(14(15)21)6-4-11(9)17-12/h7-8H,3-6H2,1-2H3,(H2,15,21)(H,16,17)(H,19,20).
What are the key properties of 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-carbamoyl-2-(propan-2-ylamino)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 97411572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).