(12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

C13H15ClN4O — CID 155088176

IUPAC(12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCCC[C@@H]1NC(=O)c2cc3cnc(Cl)nc3n2[C@H]1C
InChIInChI=1S/C13H15ClN4O/c1-3-4-9-7(2)18-10(12(19)16-9)5-8-6-15-13(14)17-11(8)18/h5-7,9H,3-4H2,1-2H3,(H,16,19)/t7-,9-/m0/s1
InChIKeyQDAXBDAUAZBVDU-CBAPKCEASA-N
MW278.74 g/mol
LogP2.56
Rot. Bonds2

About (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

(12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (PubChem CID 155088176) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

Molecular Properties

Compound Name(12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
PubChem CID155088176
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name(12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCCC[C@@H]1NC(=O)c2cc3cnc(Cl)nc3n2[C@H]1C
InChIInChI=1S/C13H15ClN4O/c1-3-4-9-7(2)18-10(12(19)16-9)5-8-6-15-13(14)17-11(8)18/h5-7,9H,3-4H2,1-2H3,(H,16,19)/t7-,9-/m0/s1
InChIKeyQDAXBDAUAZBVDU-CBAPKCEASA-N
XLogP2.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The IUPAC name of (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (CID 155088176) is (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.
What is the SMILES notation for (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The canonical SMILES for (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is CCC[C@@H]1NC(=O)c2cc3cnc(Cl)nc3n2[C@H]1C.
What is the InChIKey of (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The InChIKey is QDAXBDAUAZBVDU-CBAPKCEASA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-3-4-9-7(2)18-10(12(19)16-9)5-8-6-15-13(14)17-11(8)18/h5-7,9H,3-4H2,1-2H3,(H,16,19)/t7-,9-/m0/s1.
What are the key properties of (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
(12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one has a molecular weight of 278.74 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13S)-4-chloro-13-methyl-12-propyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is sourced from PubChem (CID 155088176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).