1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone

C22H22N2O2 — CID 11142538

IUPAC1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone
SMILESCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H]1C[C@@H]2N(C(C)=O)c2ccccc21
InChIInChI=1S/C22H22N2O2/c1-13(25)23-12-18-21-11-17(22(18)16-8-4-5-9-19(16)23)15-7-3-6-10-20(15)24(21)14(2)26/h3-10,17-18,21-22H,11-12H2,1-2H3/t17-,18-,21-,22+/m0/s1
InChIKeyIBTFBPYHXBAFLH-YHDSQAASSA-N
MW346.43 g/mol
LogP3.68
Rot. Bonds

About 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone

1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone (PubChem CID 11142538) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone
PubChem CID11142538
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone
SMILESCC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H]1C[C@@H]2N(C(C)=O)c2ccccc21
InChIInChI=1S/C22H22N2O2/c1-13(25)23-12-18-21-11-17(22(18)16-8-4-5-9-19(16)23)15-7-3-6-10-20(15)24(21)14(2)26/h3-10,17-18,21-22H,11-12H2,1-2H3/t17-,18-,21-,22+/m0/s1
InChIKeyIBTFBPYHXBAFLH-YHDSQAASSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone?
The IUPAC name of 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone (CID 11142538) is 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone is CC(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@H]1C[C@@H]2N(C(C)=O)c2ccccc21.
What is the InChIKey of 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone?
The InChIKey is IBTFBPYHXBAFLH-YHDSQAASSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-13(25)23-12-18-21-11-17(22(18)16-8-4-5-9-19(16)23)15-7-3-6-10-20(15)24(21)14(2)26/h3-10,17-18,21-22H,11-12H2,1-2H3/t17-,18-,21-,22+/m0/s1.
What are the key properties of 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone?
1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone has a molecular weight of 346.43 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,11S,12S)-13-acetyl-9,13-diazapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaen-9-yl]ethanone is sourced from PubChem (CID 11142538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).