(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile

C12H13N3O — CID 146510522

IUPAC(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile
SMILESCc1ccnc2c1OC[C@@H]1C[C@H](C#N)CN21
InChIInChI=1S/C12H13N3O/c1-8-2-3-14-12-11(8)16-7-10-4-9(5-13)6-15(10)12/h2-3,9-10H,4,6-7H2,1H3/t9-,10+/m1/s1
InChIKeyGULOSHNZWHMRHD-ZJUUUORDSA-N
MW215.26 g/mol
LogP1.50
Rot. Bonds

About (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile

(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile (PubChem CID 146510522) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile.

Molecular Properties

Compound Name(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile
PubChem CID146510522
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile
SMILESCc1ccnc2c1OC[C@@H]1C[C@H](C#N)CN21
InChIInChI=1S/C12H13N3O/c1-8-2-3-14-12-11(8)16-7-10-4-9(5-13)6-15(10)12/h2-3,9-10H,4,6-7H2,1H3/t9-,10+/m1/s1
InChIKeyGULOSHNZWHMRHD-ZJUUUORDSA-N
XLogP1.50
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile?
The IUPAC name of (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile (CID 146510522) is (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile.
What is the SMILES notation for (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile?
The canonical SMILES for (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile is Cc1ccnc2c1OC[C@@H]1C[C@H](C#N)CN21.
What is the InChIKey of (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile?
The InChIKey is GULOSHNZWHMRHD-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13N3O/c1-8-2-3-14-12-11(8)16-7-10-4-9(5-13)6-15(10)12/h2-3,9-10H,4,6-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile?
(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile is sourced from PubChem (CID 146510522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).