8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C19H22ClN3O3 — CID 20907413

IUPAC8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cn2c3c(ccc(Cl)c3c1=O)OCC2
InChIInChI=1S/C19H22ClN3O3/c20-14-4-5-15-17-16(14)18(24)13(12-23(17)10-11-26-15)19(25)21-6-3-9-22-7-1-2-8-22/h4-5,12H,1-3,6-11H2,(H,21,25)
InChIKeyIKKIFKQUNBZQRF-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.26
Rot. Bonds5

About 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 20907413) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID20907413
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESO=C(NCCCN1CCCC1)c1cn2c3c(ccc(Cl)c3c1=O)OCC2
InChIInChI=1S/C19H22ClN3O3/c20-14-4-5-15-17-16(14)18(24)13(12-23(17)10-11-26-15)19(25)21-6-3-9-22-7-1-2-8-22/h4-5,12H,1-3,6-11H2,(H,21,25)
InChIKeyIKKIFKQUNBZQRF-UHFFFAOYSA-N
XLogP2.26
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.26
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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Related Compounds

8-chloro-3-methyl-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907352
N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907416
8-chloro-N-[(2-ethoxyphenyl)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907419
8-chloro-N-(2,4-difluorophenyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907370
2,5-dichloro-N-(5-piperidin-1-ylpentyl)benzamide
CID 110440779
4-chloro-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 81226066
(3S)-8-chloro-N-ethyl-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 92705535
5-bromo-2-chloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 51155963
2-chloro-5-(dimethylsulfamoyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 8884146
3-bromo-4-chloro-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 103841452
2,5-dichloro-N-(3-pyrrolidin-1-ylpropyl)pyridine-4-carboxamide
CID 114917609
2-chloro-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 60668245

Frequently Asked Questions

What is the IUPAC name of 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 20907413) is 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is O=C(NCCCN1CCCC1)c1cn2c3c(ccc(Cl)c3c1=O)OCC2.
What is the InChIKey of 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is IKKIFKQUNBZQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c20-14-4-5-15-17-16(14)18(24)13(12-23(17)10-11-26-15)19(25)21-6-3-9-22-7-1-2-8-22/h4-5,12H,1-3,6-11H2,(H,21,25).
What are the key properties of 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 375.86 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-10-oxo-N-(3-pyrrolidin-1-ylpropyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 20907413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).