1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone

C25H32N2O2 — CID 100623340

IUPAC1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCO2)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21
InChIInChI=1S/C25H32N2O2/c28-24(13-17-6-7-23-18(12-17)8-11-29-23)27-10-3-4-19-14-20-15-21(25(19)27)16-26-9-2-1-5-22(20)26/h6-7,12,14,20-22,25H,1-5,8-11,13,15-16H2/t20-,21-,22-,25-/m0/s1
InChIKeyUVJUJZYEQVRBKF-UEOMBKFZSA-N
MW392.54 g/mol
LogP3.59
Rot. Bonds2

About 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone

1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone (PubChem CID 100623340) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone.

Molecular Properties

Compound Name1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
PubChem CID100623340
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)CCO2)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21
InChIInChI=1S/C25H32N2O2/c28-24(13-17-6-7-23-18(12-17)8-11-29-23)27-10-3-4-19-14-20-15-21(25(19)27)16-26-9-2-1-5-22(20)26/h6-7,12,14,20-22,25H,1-5,8-11,13,15-16H2/t20-,21-,22-,25-/m0/s1
InChIKeyUVJUJZYEQVRBKF-UEOMBKFZSA-N
XLogP3.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone with MolForge

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Related Compounds

1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 154808973
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
2-(1,3-benzodioxol-5-yloxy)-1-[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 124939373
1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one
CID 127253257
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 122169637
1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
CID 102564474
2-[3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 126418142

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The IUPAC name of 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone (CID 100623340) is 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone.
What is the SMILES notation for 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The canonical SMILES for 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone is O=C(Cc1ccc2c(c1)CCO2)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21.
What is the InChIKey of 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
The InChIKey is UVJUJZYEQVRBKF-UEOMBKFZSA-N. The full InChI is InChI=1S/C25H32N2O2/c28-24(13-17-6-7-23-18(12-17)8-11-29-23)27-10-3-4-19-14-20-15-21(25(19)27)16-26-9-2-1-5-22(20)26/h6-7,12,14,20-22,25H,1-5,8-11,13,15-16H2/t20-,21-,22-,25-/m0/s1.
What are the key properties of 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone?
1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone has a molecular weight of 392.54 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone is sourced from PubChem (CID 100623340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).