4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

C13H15ClN4O — CID 123320954

IUPAC4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCC(C)C1CN(C)C(=O)c2cc3cnc(Cl)nc3n21
InChIInChI=1S/C13H15ClN4O/c1-7(2)10-6-17(3)12(19)9-4-8-5-15-13(14)16-11(8)18(9)10/h4-5,7,10H,6H2,1-3H3
InChIKeyLGKWUAMNHGRBDN-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.37
Rot. Bonds1

About 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (PubChem CID 123320954) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

Molecular Properties

Compound Name4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
PubChem CID123320954
Molecular FormulaC13H15ClN4O
Molecular Weight278.74 g/mol
Exact Mass278.09
IUPAC Name4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCC(C)C1CN(C)C(=O)c2cc3cnc(Cl)nc3n21
InChIInChI=1S/C13H15ClN4O/c1-7(2)10-6-17(3)12(19)9-4-8-5-15-13(14)16-11(8)18(9)10/h4-5,7,10H,6H2,1-3H3
InChIKeyLGKWUAMNHGRBDN-UHFFFAOYSA-N
XLogP2.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one with MolForge

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Related Compounds

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(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
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2-chloro-6-(4-chlorophenyl)-7-cyclopentylpyrrolo[2,3-d]pyrimidine
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2-chloro-7-cyclohexyl-6-(2-methyl-4-pyridinyl)pyrrolo[2,3-d]pyrimidine
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2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58315427
cyclopentyl 2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 170994601
4-[[5-(1,4-diazepan-1-yl)-2-pyridinyl]amino]-11-methyl-13-(2-methylpropyl)-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
CID 170078335
2-chloro-6-(2,6-dichlorophenyl)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The IUPAC name of 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (CID 123320954) is 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.
What is the SMILES notation for 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The canonical SMILES for 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is CC(C)C1CN(C)C(=O)c2cc3cnc(Cl)nc3n21.
What is the InChIKey of 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The InChIKey is LGKWUAMNHGRBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-7(2)10-6-17(3)12(19)9-4-8-5-15-13(14)16-11(8)18(9)10/h4-5,7,10H,6H2,1-3H3.
What are the key properties of 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
4-chloro-11-methyl-13-propan-2-yl-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 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-methyl-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is sourced from PubChem (CID 123320954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).