(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

C15H15ClN2O3 — CID 92705535

IUPAC(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
SMILESCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@@H](C)C2
InChIInChI=1S/C15H15ClN2O3/c1-3-17-15(20)9-7-18-6-8(2)21-11-5-4-10(16)12(13(11)18)14(9)19/h4-5,7-8H,3,6H2,1-2H3,(H,17,20)/t8-/m0/s1
InChIKeyDHYMOHXXXDNTDH-QMMMGPOBSA-N
MW306.75 g/mol
LogP2.19
Rot. Bonds2

About (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

(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 (PubChem CID 92705535) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92705535
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name(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
SMILESCCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@@H](C)C2
InChIInChI=1S/C15H15ClN2O3/c1-3-17-15(20)9-7-18-6-8(2)21-11-5-4-10(16)12(13(11)18)14(9)19/h4-5,7-8H,3,6H2,1-2H3,(H,17,20)/t8-/m0/s1
InChIKeyDHYMOHXXXDNTDH-QMMMGPOBSA-N
XLogP2.19
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCNC(=O)c1cn2c3c(ccc(Cl)c3c1=O)O[C@@H](C)C2.
What is the InChIKey of (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?
The InChIKey is DHYMOHXXXDNTDH-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-3-17-15(20)9-7-18-6-8(2)21-11-5-4-10(16)12(13(11)18)14(9)19/h4-5,7-8H,3,6H2,1-2H3,(H,17,20)/t8-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 306.75 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92705535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).