[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone

C20H21N3O — CID 110196643

IUPAC[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O/c1-13-21-12-16-17(22-13)11-15-7-8-18(16)23(15)19(24)20(9-10-20)14-5-3-2-4-6-14/h2-6,12,15,18H,7-11H2,1H3/t15-,18+/m0/s1
InChIKeyGTNLEHXDNPBJFG-MAUKXSAKSA-N
MW319.41 g/mol
LogP3.11
Rot. Bonds2

About [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone

[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone (PubChem CID 110196643) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone
PubChem CID110196643
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone
SMILESCc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)C1(c2ccccc2)CC1
InChIInChI=1S/C20H21N3O/c1-13-21-12-16-17(22-13)11-15-7-8-18(16)23(15)19(24)20(9-10-20)14-5-3-2-4-6-14/h2-6,12,15,18H,7-11H2,1H3/t15-,18+/m0/s1
InChIKeyGTNLEHXDNPBJFG-MAUKXSAKSA-N
XLogP3.11
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-(1-phenylcyclopropyl)methanone
CID 156610068
(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
CID 156609967
N-(2-fluorophenyl)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156609989
N-cyclopentyl-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610085
2-imidazol-1-yl-1-[(1S,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]ethanone
CID 98078208
3-(4-methoxyphenyl)-1-(5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)propan-1-one
CID 156610010
N-[(4-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 156610102
(3-fluoro-4-methoxyphenyl)-[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196614
(1R,9S)-N-tert-butyl-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 110196669
cyclohexyl-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610116
(2,4-dimethylphenyl)-(5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone
CID 156610145
(1-methylpyrazol-4-yl)-[(1R,9S)-5-phenyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]methanone
CID 110196732

Frequently Asked Questions

What is the IUPAC name of [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone?
The IUPAC name of [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone (CID 110196643) is [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone.
What is the SMILES notation for [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone?
The canonical SMILES for [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone is Cc1ncc2c(n1)C[C@@H]1CC[C@H]2N1C(=O)C1(c2ccccc2)CC1.
What is the InChIKey of [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone?
The InChIKey is GTNLEHXDNPBJFG-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-21-12-16-17(22-13)11-15-7-8-18(16)23(15)19(24)20(9-10-20)14-5-3-2-4-6-14/h2-6,12,15,18H,7-11H2,1H3/t15-,18+/m0/s1.
What are the key properties of [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone?
[(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone has a molecular weight of 319.41 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S)-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl]-(1-phenylcyclopropyl)methanone is sourced from PubChem (CID 110196643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).