(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C20H26N2O3 — CID 56865216

IUPAC(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCO[C@H](C(=O)N1C[C@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2)c1ccccc1
InChIInChI=1S/C20H26N2O3/c1-25-19(15-6-3-2-4-7-15)20(24)21-11-14-10-16(13-21)17-8-5-9-18(23)22(17)12-14/h2-4,6-7,14,16-17,19H,5,8-13H2,1H3/t14-,16-,17+,19+/m1/s1
InChIKeyHPPFQDLNLUXMFJ-NWGLXNPWSA-N
MW342.44 g/mol
LogP2.23
Rot. Bonds3

About (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 56865216) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID56865216
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCO[C@H](C(=O)N1C[C@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2)c1ccccc1
InChIInChI=1S/C20H26N2O3/c1-25-19(15-6-3-2-4-7-15)20(24)21-11-14-10-16(13-21)17-8-5-9-18(23)22(17)12-14/h2-4,6-7,14,16-17,19H,5,8-13H2,1H3/t14-,16-,17+,19+/m1/s1
InChIKeyHPPFQDLNLUXMFJ-NWGLXNPWSA-N
XLogP2.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2R,9R)-11-(2-ethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194930
(1R,2R,9S)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110195019
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804419
(1R,2S,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 131841681
(1S,2R,9R)-11-[(2S)-4-methylsulfanyl-2-pyrrol-1-ylbutanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125429068
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-2-phenylethanone;hydrochloride
CID 120655534
(2R)-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804806
N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]-2-phenylacetamide
CID 134804170
(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361
(1R,2R,9S)-N-(2-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 110194945
(1S,2S,9R)-11-(5-methyl-1-phenylpyrazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125434478
(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804351

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 56865216) is (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CO[C@H](C(=O)N1C[C@H]2C[C@H](C1)[C@@H]1CCCC(=O)N1C2)c1ccccc1.
What is the InChIKey of (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is HPPFQDLNLUXMFJ-NWGLXNPWSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-25-19(15-6-3-2-4-7-15)20(24)21-11-14-10-16(13-21)17-8-5-9-18(23)22(17)12-14/h2-4,6-7,14,16-17,19H,5,8-13H2,1H3/t14-,16-,17+,19+/m1/s1.
What are the key properties of (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 342.44 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R)-11-[(2S)-2-methoxy-2-phenylacetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 56865216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).