ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate

C16H14N2O2 — CID 141197324

IUPACethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate
SMILESCCOC(=O)C1=CN=c2c(ccc3c2=NC=CC=C3)C1
InChIInChI=1S/C16H14N2O2/c1-2-20-16(19)13-9-12-7-6-11-5-3-4-8-17-14(11)15(12)18-10-13/h3-8,10H,2,9H2,1H3
InChIKeyATHSLRJQGWAQKX-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.47
Rot. Bonds2

About ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate

ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate (PubChem CID 141197324) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate
PubChem CID141197324
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Nameethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate
SMILESCCOC(=O)C1=CN=c2c(ccc3c2=NC=CC=C3)C1
InChIInChI=1S/C16H14N2O2/c1-2-20-16(19)13-9-12-7-6-11-5-3-4-8-17-14(11)15(12)18-10-13/h3-8,10H,2,9H2,1H3
InChIKeyATHSLRJQGWAQKX-UHFFFAOYSA-N
XLogP1.47
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-3H-pyrrole-4-carboxylate
CID 159437732
ethyl 4H-indeno[1,2-b]pyridine-3-carboxylate
CID 141103661
ethyl 1H-indene-2-carboxylate
CID 15378309
2-ethoxycarbonyl-3H-pyrrole-4-carboxylic acid
CID 58278577
4-O-tert-butyl 2-O-ethyl 3H-pyrrole-2,4-dicarboxylate
CID 58278635
ethyl 5-cyclopropyl-1H-indene-2-carboxylate
CID 159652933
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
ethyl 2-methyl-3H-1-benzazepine-4-carboxylate
CID 16751993
ethyl 2-amino-3H-thieno[3,4-b]azepine-4-carboxylate
CID 171807787
ethyl 5,13,14-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,8,11,13-heptaene-9-carboxylate
CID 56651449
ethyl 5-methyl-2H-pyrrole-3-carboxylate
CID 58158190
ethyl 3-oxo-4H-quinoline-7-carboxylate
CID 158880603

Frequently Asked Questions

What is the IUPAC name of ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate?
The IUPAC name of ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate (CID 141197324) is ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate?
The canonical SMILES for ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate is CCOC(=O)C1=CN=c2c(ccc3c2=NC=CC=C3)C1.
What is the InChIKey of ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate?
The InChIKey is ATHSLRJQGWAQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-2-20-16(19)13-9-12-7-6-11-5-3-4-8-17-14(11)15(12)18-10-13/h3-8,10H,2,9H2,1H3.
What are the key properties of ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate?
ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-pyrido[3,2-i][1]benzazepine-3-carboxylate is sourced from PubChem (CID 141197324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).