10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C16H21N3O3 — CID 146103149

IUPAC10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCN1C(=O)NC2CC1([C@H]1CCCO1)Oc1ccc(C)nc12
InChIInChI=1S/C16H21N3O3/c1-3-19-15(20)18-11-9-16(19,13-5-4-8-21-13)22-12-7-6-10(2)17-14(11)12/h6-7,11,13H,3-5,8-9H2,1-2H3,(H,18,20)/t11?,13-,16?/m1/s1
InChIKeyNMAYSOZMMFQBIH-RYCVTPFZSA-N
MW303.36 g/mol
LogP2.13
Rot. Bonds2

About 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 146103149) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID146103149
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCN1C(=O)NC2CC1([C@H]1CCCO1)Oc1ccc(C)nc12
InChIInChI=1S/C16H21N3O3/c1-3-19-15(20)18-11-9-16(19,13-5-4-8-21-13)22-12-7-6-10(2)17-14(11)12/h6-7,11,13H,3-5,8-9H2,1-2H3,(H,18,20)/t11?,13-,16?/m1/s1
InChIKeyNMAYSOZMMFQBIH-RYCVTPFZSA-N
XLogP2.13
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 146103149) is 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCN1C(=O)NC2CC1([C@H]1CCCO1)Oc1ccc(C)nc12.
What is the InChIKey of 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is NMAYSOZMMFQBIH-RYCVTPFZSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-19-15(20)18-11-9-16(19,13-5-4-8-21-13)22-12-7-6-10(2)17-14(11)12/h6-7,11,13H,3-5,8-9H2,1-2H3,(H,18,20)/t11?,13-,16?/m1/s1.
What are the key properties of 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 303.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-4-methyl-9-[(2R)-oxolan-2-yl]-8-oxa-3,10,12-triazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 146103149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).