(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

C24H32N2O3 — CID 125428850

IUPAC(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
SMILESCC1(C)CCc2cc(CC(=O)N3C[C@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)ccc2O1
InChIInChI=1S/C24H32N2O3/c1-24(2)9-8-18-10-16(6-7-21(18)29-24)12-23(28)25-13-17-11-19(15-25)20-4-3-5-22(27)26(20)14-17/h6-7,10,17,19-20H,3-5,8-9,11-15H2,1-2H3/t17-,19+,20-/m1/s1
InChIKeyAUHBWTBSJWBSOV-YZGWKJHDSA-N
MW396.53 g/mol
LogP3.19
Rot. Bonds2

About (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

(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 (PubChem CID 125428850) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125428850
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(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
SMILESCC1(C)CCc2cc(CC(=O)N3C[C@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)ccc2O1
InChIInChI=1S/C24H32N2O3/c1-24(2)9-8-18-10-16(6-7-21(18)29-24)12-23(28)25-13-17-11-19(15-25)20-4-3-5-22(27)26(20)14-17/h6-7,10,17,19-20H,3-5,8-9,11-15H2,1-2H3/t17-,19+,20-/m1/s1
InChIKeyAUHBWTBSJWBSOV-YZGWKJHDSA-N
XLogP3.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

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
(1R,2R,9R)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194934
(1R,2R,9R)-11-[2-(3-fluorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194942
(1S,2R,9R)-11-[2-[(4-butyl-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125428278
(1R,2S,9R)-11-(2,3-dihydro-1-benzofuran-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 56862805
(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194972
(1R,2R,9R)-11-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195007
(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
11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152808
6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
CID 163075041
11-(5-methylthiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610598

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CCc2cc(CC(=O)N3C[C@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)ccc2O1.
What is the InChIKey of (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?
The InChIKey is AUHBWTBSJWBSOV-YZGWKJHDSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-24(2)9-8-18-10-16(6-7-21(18)29-24)12-23(28)25-13-17-11-19(15-25)20-4-3-5-22(27)26(20)14-17/h6-7,10,17,19-20H,3-5,8-9,11-15H2,1-2H3/t17-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.53 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125428850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).