(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

C18H17N7O — CID 136882362

IUPAC(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCc1cc(C)n2nc3c(c2n1)[C@H](c1ccc2c(c1)nnn2C)CC(=O)N3
InChIInChI=1S/C18H17N7O/c1-9-6-10(2)25-18(19-9)16-12(8-15(26)20-17(16)22-25)11-4-5-14-13(7-11)21-23-24(14)3/h4-7,12H,8H2,1-3H3,(H,20,22,26)/t12-/m0/s1
InChIKeyWJGDKXXLXIHSQS-LBPRGKRZSA-N
MW347.38 g/mol
LogP2.10
Rot. Bonds1

About (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one

(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (PubChem CID 136882362) has the molecular formula C18H17N7O and a molecular weight of 347.38 g/mol. Its IUPAC name is (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.

Molecular Properties

Compound Name(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
PubChem CID136882362
Molecular FormulaC18H17N7O
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
SMILESCc1cc(C)n2nc3c(c2n1)[C@H](c1ccc2c(c1)nnn2C)CC(=O)N3
InChIInChI=1S/C18H17N7O/c1-9-6-10(2)25-18(19-9)16-12(8-15(26)20-17(16)22-25)11-4-5-14-13(7-11)21-23-24(14)3/h4-7,12H,8H2,1-3H3,(H,20,22,26)/t12-/m0/s1
InChIKeyWJGDKXXLXIHSQS-LBPRGKRZSA-N
XLogP2.10
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one with MolForge

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Related Compounds

4,6-dimethyl-13-(1,2-thiazol-4-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one;formic acid
CID 171339199
13-(2-chloro-4-fluorophenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169413917
(13R)-13-benzyl-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136697811
13-(1-ethylimidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169416359
(13S)-13-(2-ethyl-5-methyl-1H-imidazol-4-yl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 136810313
13-(4-hydroxy-2-methoxyphenyl)-4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one
CID 169418026
(4S)-4-(1-methylbenzotriazol-5-yl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 136737688
1-methyl-3-propan-2-yl-4-quinolin-7-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169419400
(4R)-4-(4-fluorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136892937
4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-propyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 169418395
2-[5-[(4S)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-2-methoxyphenoxy]acetamide
CID 136826050
6-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-7,9-dihydro-6H-triazolo[4,5-h]quinolin-8-one
CID 169413711

Frequently Asked Questions

What is the IUPAC name of (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The IUPAC name of (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one (CID 136882362) is (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one.
What is the SMILES notation for (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The canonical SMILES for (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is Cc1cc(C)n2nc3c(c2n1)[C@H](c1ccc2c(c1)nnn2C)CC(=O)N3.
What is the InChIKey of (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
The InChIKey is WJGDKXXLXIHSQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N7O/c1-9-6-10(2)25-18(19-9)16-12(8-15(26)20-17(16)22-25)11-4-5-14-13(7-11)21-23-24(14)3/h4-7,12H,8H2,1-3H3,(H,20,22,26)/t12-/m0/s1.
What are the key properties of (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one?
(13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one has a molecular weight of 347.38 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-4,6-dimethyl-13-(1-methylbenzotriazol-5-yl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8-tetraen-11-one is sourced from PubChem (CID 136882362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).