(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide

C16H19N3O2 — CID 10803060

IUPAC(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide
SMILESNC(=O)[C@@H]1CCCON2CCc3c([nH]c4ccccc34)[C@H]12
InChIInChI=1S/C16H19N3O2/c17-16(20)12-5-3-9-21-19-8-7-11-10-4-1-2-6-13(10)18-14(11)15(12)19/h1-2,4,6,12,15,18H,3,5,7-9H2,(H2,17,20)/t12-,15+/m1/s1
InChIKeyAWYUCUVLCIBLLE-DOMZBBRYSA-N
MW285.35 g/mol
LogP1.89
Rot. Bonds1

About (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide

(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide (PubChem CID 10803060) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide
PubChem CID10803060
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide
SMILESNC(=O)[C@@H]1CCCON2CCc3c([nH]c4ccccc34)[C@H]12
InChIInChI=1S/C16H19N3O2/c17-16(20)12-5-3-9-21-19-8-7-11-10-4-1-2-6-13(10)18-14(11)15(12)19/h1-2,4,6,12,15,18H,3,5,7-9H2,(H2,17,20)/t12-,15+/m1/s1
InChIKeyAWYUCUVLCIBLLE-DOMZBBRYSA-N
XLogP1.89
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide with MolForge

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Related Compounds

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2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide?
The IUPAC name of (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide (CID 10803060) is (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide.
What is the SMILES notation for (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide?
The canonical SMILES for (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide is NC(=O)[C@@H]1CCCON2CCc3c([nH]c4ccccc34)[C@H]12.
What is the InChIKey of (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide?
The InChIKey is AWYUCUVLCIBLLE-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H19N3O2/c17-16(20)12-5-3-9-21-19-8-7-11-10-4-1-2-6-13(10)18-14(11)15(12)19/h1-2,4,6,12,15,18H,3,5,7-9H2,(H2,17,20)/t12-,15+/m1/s1.
What are the key properties of (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide?
(2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide has a molecular weight of 285.35 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-7-oxa-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene-3-carboxamide is sourced from PubChem (CID 10803060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).