4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine

C16H19ClN4O — CID 134804952

IUPAC4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine
SMILESCCOc1cc2c(cn1)NCCN(Cc1ccncc1Cl)C2
InChIInChI=1S/C16H19ClN4O/c1-2-22-16-7-13-11-21(6-5-19-15(13)9-20-16)10-12-3-4-18-8-14(12)17/h3-4,7-9,19H,2,5-6,10-11H2,1H3
InChIKeyABXWVUFCCQVHNC-UHFFFAOYSA-N
MW318.81 g/mol
LogP2.96
Rot. Bonds4

About 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine

4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine (PubChem CID 134804952) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine.

Molecular Properties

Compound Name4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine
PubChem CID134804952
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine
SMILESCCOc1cc2c(cn1)NCCN(Cc1ccncc1Cl)C2
InChIInChI=1S/C16H19ClN4O/c1-2-22-16-7-13-11-21(6-5-19-15(13)9-20-16)10-12-3-4-18-8-14(12)17/h3-4,7-9,19H,2,5-6,10-11H2,1H3
InChIKeyABXWVUFCCQVHNC-UHFFFAOYSA-N
XLogP2.96
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine?
The IUPAC name of 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine (CID 134804952) is 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine.
What is the SMILES notation for 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine?
The canonical SMILES for 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine is CCOc1cc2c(cn1)NCCN(Cc1ccncc1Cl)C2.
What is the InChIKey of 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine?
The InChIKey is ABXWVUFCCQVHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-2-22-16-7-13-11-21(6-5-19-15(13)9-20-16)10-12-3-4-18-8-14(12)17/h3-4,7-9,19H,2,5-6,10-11H2,1H3.
What are the key properties of 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine?
4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine has a molecular weight of 318.81 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-pyridinyl)methyl]-7-ethoxy-1,2,3,5-tetrahydropyrido[3,4-e][1,4]diazepine is sourced from PubChem (CID 134804952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).