7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

C19H21N3O3 — CID 118747011

IUPAC7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1-c1ccncc1)CCN(C1CCOC1)CC2
InChIInChI=1S/C19H21N3O3/c23-19(24)16-11-14-3-8-22(15-5-10-25-12-15)9-4-17(14)21-18(16)13-1-6-20-7-2-13/h1-2,6-7,11,15H,3-5,8-10,12H2,(H,23,24)
InChIKeyHGKLDFJNDVQVOJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.03
Rot. Bonds3

About 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid

7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (PubChem CID 118747011) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.

Molecular Properties

Compound Name7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
PubChem CID118747011
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid
SMILESO=C(O)c1cc2c(nc1-c1ccncc1)CCN(C1CCOC1)CC2
InChIInChI=1S/C19H21N3O3/c23-19(24)16-11-14-3-8-22(15-5-10-25-12-15)9-4-17(14)21-18(16)13-1-6-20-7-2-13/h1-2,6-7,11,15H,3-5,8-10,12H2,(H,23,24)
InChIKeyHGKLDFJNDVQVOJ-UHFFFAOYSA-N
XLogP2.03
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid with MolForge

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Related Compounds

CID 192744
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CID 120118
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CID 9942424
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CID 192752
CID 192752
CID 60018837
CID 60018837
CID 688094
CID 688094
CID 1070616
CID 1070616
CID 97489
CID 97489
CID 2737255
CID 2737255
CID 9971799
CID 9971799
CID 44371763
CID 44371763

Frequently Asked Questions

What is the IUPAC name of 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The IUPAC name of 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid (CID 118747011) is 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid.
What is the SMILES notation for 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The canonical SMILES for 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is O=C(O)c1cc2c(nc1-c1ccncc1)CCN(C1CCOC1)CC2.
What is the InChIKey of 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
The InChIKey is HGKLDFJNDVQVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(24)16-11-14-3-8-22(15-5-10-25-12-15)9-4-17(14)21-18(16)13-1-6-20-7-2-13/h1-2,6-7,11,15H,3-5,8-10,12H2,(H,23,24).
What are the key properties of 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid?
7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxolan-3-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid is sourced from PubChem (CID 118747011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).