2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone

C17H20N4O2 — CID 97469036

IUPAC2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
SMILESCOCC(=O)N1CCN(Cc2cccnc2)c2ncccc2C1
InChIInChI=1S/C17H20N4O2/c1-23-13-16(22)20-8-9-21(11-14-4-2-6-18-10-14)17-15(12-20)5-3-7-19-17/h2-7,10H,8-9,11-13H2,1H3
InChIKeyPDXGJSVPWOJODW-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.47
Rot. Bonds4

About 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone

2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone (PubChem CID 97469036) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
PubChem CID97469036
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone
SMILESCOCC(=O)N1CCN(Cc2cccnc2)c2ncccc2C1
InChIInChI=1S/C17H20N4O2/c1-23-13-16(22)20-8-9-21(11-14-4-2-6-18-10-14)17-15(12-20)5-3-7-19-17/h2-7,10H,8-9,11-13H2,1H3
InChIKeyPDXGJSVPWOJODW-UHFFFAOYSA-N
XLogP1.47
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The IUPAC name of 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone (CID 97469036) is 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone is COCC(=O)N1CCN(Cc2cccnc2)c2ncccc2C1.
What is the InChIKey of 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
The InChIKey is PDXGJSVPWOJODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-23-13-16(22)20-8-9-21(11-14-4-2-6-18-10-14)17-15(12-20)5-3-7-19-17/h2-7,10H,8-9,11-13H2,1H3.
What are the key properties of 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone?
2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone has a molecular weight of 312.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[1-(pyridin-3-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone is sourced from PubChem (CID 97469036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).