3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide

C18H16ClN3O3 — CID 16682629

IUPAC3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide
SMILESCOCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIInChI=1S/C18H16ClN3O3/c1-24-7-6-20-17(23)11-2-4-14-15(9-11)21-22-16-5-3-13(19)8-12(16)10-25-18(14)22/h2-5,8-9H,6-7,10H2,1H3,(H,20,23)
InChIKeyDHBBAVJLHGWTLL-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.95
Rot. Bonds4

About 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide

3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide (PubChem CID 16682629) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide
PubChem CID16682629
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide
SMILESCOCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIInChI=1S/C18H16ClN3O3/c1-24-7-6-20-17(23)11-2-4-14-15(9-11)21-22-16-5-3-13(19)8-12(16)10-25-18(14)22/h2-5,8-9H,6-7,10H2,1H3,(H,20,23)
InChIKeyDHBBAVJLHGWTLL-UHFFFAOYSA-N
XLogP2.95
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide?
The IUPAC name of 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide (CID 16682629) is 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide?
The canonical SMILES for 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide is COCCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3.
What is the InChIKey of 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide?
The InChIKey is DHBBAVJLHGWTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-24-7-6-20-17(23)11-2-4-14-15(9-11)21-22-16-5-3-13(19)8-12(16)10-25-18(14)22/h2-5,8-9H,6-7,10H2,1H3,(H,20,23).
What are the key properties of 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide?
3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methoxyethyl)-5H-indazolo[2,3-a][3,1]benzoxazine-9-carboxamide is sourced from PubChem (CID 16682629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).