(10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C16H19ClN2O3 — CID 93065065

IUPAC(10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@H]1Cn2c(C(=O)NCCOC)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C16H19ClN2O3/c1-3-10-9-19-13(16(20)18-6-7-21-2)8-11-12(17)4-5-14(22-10)15(11)19/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyLHUNKXRXJZCSCA-JTQLQIEISA-N
MW322.79 g/mol
LogP2.84
Rot. Bonds5

About (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

(10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 93065065) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name(10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID93065065
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@H]1Cn2c(C(=O)NCCOC)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C16H19ClN2O3/c1-3-10-9-19-13(16(20)18-6-7-21-2)8-11-12(17)4-5-14(22-10)15(11)19/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyLHUNKXRXJZCSCA-JTQLQIEISA-N
XLogP2.84
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 93065065) is (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CC[C@H]1Cn2c(C(=O)NCCOC)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is LHUNKXRXJZCSCA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-3-10-9-19-13(16(20)18-6-7-21-2)8-11-12(17)4-5-14(22-10)15(11)19/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
(10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 322.79 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-chloro-10-ethyl-N-(2-methoxyethyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 93065065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).