3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile

C20H14ClN5O2 — CID 90668347

IUPAC3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile
SMILESN#Cc1cccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c1Cl
InChIInChI=1S/C20H14ClN5O2/c21-17-13(10-22)2-1-3-15(17)12-4-6-14(7-5-12)26-8-9-28-19-16(20(26)27)18(23)24-11-25-19/h1-7,11H,8-9H2,(H2,23,24,25)
InChIKeyJGWIEHZNLZLGKQ-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.29
Rot. Bonds2

About 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile

3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile (PubChem CID 90668347) has the molecular formula C20H14ClN5O2 and a molecular weight of 391.82 g/mol. Its IUPAC name is 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile
PubChem CID90668347
Molecular FormulaC20H14ClN5O2
Molecular Weight391.82 g/mol
Exact Mass391.08
IUPAC Name3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile
SMILESN#Cc1cccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c1Cl
InChIInChI=1S/C20H14ClN5O2/c21-17-13(10-22)2-1-3-15(17)12-4-6-14(7-5-12)26-8-9-28-19-16(20(26)27)18(23)24-11-25-19/h1-7,11H,8-9H2,(H2,23,24,25)
InChIKeyJGWIEHZNLZLGKQ-UHFFFAOYSA-N
XLogP3.29
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile?
The IUPAC name of 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile (CID 90668347) is 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile.
What is the SMILES notation for 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile?
The canonical SMILES for 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile is N#Cc1cccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c1Cl.
What is the InChIKey of 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile?
The InChIKey is JGWIEHZNLZLGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O2/c21-17-13(10-22)2-1-3-15(17)12-4-6-14(7-5-12)26-8-9-28-19-16(20(26)27)18(23)24-11-25-19/h1-7,11H,8-9H2,(H2,23,24,25).
What are the key properties of 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile?
3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile has a molecular weight of 391.82 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]-2-chlorobenzonitrile is sourced from PubChem (CID 90668347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).