1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone

C20H26N4O2 — CID 163337397

IUPAC1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
SMILESCC(C)Cc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COc1ccccc1
InChIInChI=1S/C20H26N4O2/c1-14(2)10-18-21-22-19-11-15-8-9-16(12-23(18)19)24(15)20(25)13-26-17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyOYXNVJKKOXDYAT-JKSUJKDBSA-N
MW354.45 g/mol
LogP2.47
Rot. Bonds5

About 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone

1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone (PubChem CID 163337397) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
PubChem CID163337397
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
SMILESCC(C)Cc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COc1ccccc1
InChIInChI=1S/C20H26N4O2/c1-14(2)10-18-21-22-19-11-15-8-9-16(12-23(18)19)24(15)20(25)13-26-17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyOYXNVJKKOXDYAT-JKSUJKDBSA-N
XLogP2.47
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone (CID 163337397) is 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone is CC(C)Cc1nnc2n1C[C@H]1CC[C@@H](C2)N1C(=O)COc1ccccc1.
What is the InChIKey of 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone?
The InChIKey is OYXNVJKKOXDYAT-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14(2)10-18-21-22-19-11-15-8-9-16(12-23(18)19)24(15)20(25)13-26-17-6-4-3-5-7-17/h3-7,14-16H,8-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone?
1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone has a molecular weight of 354.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone is sourced from PubChem (CID 163337397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).