(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C19H23ClN2O2 — CID 110194934

IUPAC(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(Cc1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C19H23ClN2O2/c20-16-6-4-13(5-7-16)9-19(24)21-10-14-8-15(12-21)17-2-1-3-18(23)22(17)11-14/h4-7,14-15,17H,1-3,8-12H2/t14-,15-,17-/m1/s1
InChIKeyBPQFUBATZSBVIB-BFYDXBDKSA-N
MW346.86 g/mol
LogP2.74
Rot. Bonds2

About (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110194934) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110194934
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(Cc1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2
InChIInChI=1S/C19H23ClN2O2/c20-16-6-4-13(5-7-16)9-19(24)21-10-14-8-15(12-21)17-2-1-3-18(23)22(17)11-14/h4-7,14-15,17H,1-3,8-12H2/t14-,15-,17-/m1/s1
InChIKeyBPQFUBATZSBVIB-BFYDXBDKSA-N
XLogP2.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,9R)-11-[2-(3-fluorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194942
11-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152809
(1S,2R,9R)-11-[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125428850
(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194972
(1S,2R,9R)-11-(4-pyrrol-1-ylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125430728
(1R,2R,9R)-11-(5-bromofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194935
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
(2R)-11-(4-propan-2-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804419
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598
(2S)-11-[2-(benzimidazol-1-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153198
(2R)-N-[(4-methoxyphenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxamide
CID 134804470

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110194934) is (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(Cc1ccc(Cl)cc1)N1C[C@H]2C[C@H](C1)[C@H]1CCCC(=O)N1C2.
What is the InChIKey of (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is BPQFUBATZSBVIB-BFYDXBDKSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c20-16-6-4-13(5-7-16)9-19(24)21-10-14-8-15(12-21)17-2-1-3-18(23)22(17)11-14/h4-7,14-15,17H,1-3,8-12H2/t14-,15-,17-/m1/s1.
What are the key properties of (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 346.86 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110194934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).