2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide

C19H18ClN3O4 — CID 20909086

IUPAC2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCC1CCCO1
InChIInChI=1S/C19H18ClN3O4/c20-12-5-6-16-15(9-12)23(11-17(24)22-10-13-3-2-8-26-13)19(25)14-4-1-7-21-18(14)27-16/h1,4-7,9,13H,2-3,8,10-11H2,(H,22,24)
InChIKeyNNZBYHAQXLLPNT-UHFFFAOYSA-N
MW387.82 g/mol
LogP2.78
Rot. Bonds4

About 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 20909086) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID20909086
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCC1CCCO1
InChIInChI=1S/C19H18ClN3O4/c20-12-5-6-16-15(9-12)23(11-17(24)22-10-13-3-2-8-26-13)19(25)14-4-1-7-21-18(14)27-16/h1,4-7,9,13H,2-3,8,10-11H2,(H,22,24)
InChIKeyNNZBYHAQXLLPNT-UHFFFAOYSA-N
XLogP2.78
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 20909086) is 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide is O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NCC1CCCO1.
What is the InChIKey of 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is NNZBYHAQXLLPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c20-12-5-6-16-15(9-12)23(11-17(24)22-10-13-3-2-8-26-13)19(25)14-4-1-7-21-18(14)27-16/h1,4-7,9,13H,2-3,8,10-11H2,(H,22,24).
What are the key properties of 2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 387.82 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 20909086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).