8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one

C18H16ClN3O3 — CID 20909129

IUPAC8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one
SMILESO=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCC1
InChIInChI=1S/C18H16ClN3O3/c19-12-5-6-15-14(10-12)22(11-16(23)21-8-1-2-9-21)18(24)13-4-3-7-20-17(13)25-15/h3-7,10H,1-2,8-9,11H2
InChIKeyDAHLTJAJGLDRBU-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.11
Rot. Bonds2

About 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one

8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one (PubChem CID 20909129) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one.

Molecular Properties

Compound Name8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one
PubChem CID20909129
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one
SMILESO=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCC1
InChIInChI=1S/C18H16ClN3O3/c19-12-5-6-15-14(10-12)22(11-16(23)21-8-1-2-9-21)18(24)13-4-3-7-20-17(13)25-15/h3-7,10H,1-2,8-9,11H2
InChIKeyDAHLTJAJGLDRBU-UHFFFAOYSA-N
XLogP3.11
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one?
The IUPAC name of 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one (CID 20909129) is 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one.
What is the SMILES notation for 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one?
The canonical SMILES for 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one is O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)N1CCCC1.
What is the InChIKey of 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one?
The InChIKey is DAHLTJAJGLDRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-12-5-6-15-14(10-12)22(11-16(23)21-8-1-2-9-21)18(24)13-4-3-7-20-17(13)25-15/h3-7,10H,1-2,8-9,11H2.
What are the key properties of 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one?
8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one has a molecular weight of 357.80 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-oxo-2-pyrrolidin-1-ylethyl)pyrido[2,3-b][1,5]benzoxazepin-5-one is sourced from PubChem (CID 20909129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).