2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid

C14H9ClN2O4 — CID 20887664

IUPAC2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21
InChIInChI=1S/C14H9ClN2O4/c15-8-3-4-11-10(6-8)17(7-12(18)19)14(20)9-2-1-5-16-13(9)21-11/h1-6H,7H2,(H,18,19)
InChIKeyQUILOHYXDHZGCU-UHFFFAOYSA-N
MW304.69 g/mol
LogP2.57
Rot. Bonds2

About 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid

2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid (PubChem CID 20887664) has the molecular formula C14H9ClN2O4 and a molecular weight of 304.69 g/mol. Its IUPAC name is 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid
PubChem CID20887664
Molecular FormulaC14H9ClN2O4
Molecular Weight304.69 g/mol
Exact Mass304.03
IUPAC Name2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21
InChIInChI=1S/C14H9ClN2O4/c15-8-3-4-11-10(6-8)17(7-12(18)19)14(20)9-2-1-5-16-13(9)21-11/h1-6H,7H2,(H,18,19)
InChIKeyQUILOHYXDHZGCU-UHFFFAOYSA-N
XLogP2.57
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid?
The IUPAC name of 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid (CID 20887664) is 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid.
What is the SMILES notation for 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid?
The canonical SMILES for 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid is O=C(O)CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21.
What is the InChIKey of 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid?
The InChIKey is QUILOHYXDHZGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4/c15-8-3-4-11-10(6-8)17(7-12(18)19)14(20)9-2-1-5-16-13(9)21-11/h1-6H,7H2,(H,18,19).
What are the key properties of 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid?
2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid has a molecular weight of 304.69 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetic acid is sourced from PubChem (CID 20887664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).