4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione

C23H22N2O2 — CID 3134427

IUPAC4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione
SMILESCc1ccc2c(c1)N1C(=O)c3ccccc3C1C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H22N2O2/c1-13-8-9-16-18(10-13)25-21(14-6-4-5-7-15(14)22(25)27)20-17(24-16)11-23(2,3)12-19(20)26/h4-10,21,24H,11-12H2,1-3H3
InChIKeyXBDLKRQDTIMFGW-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.77
Rot. Bonds

About 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione

4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione (PubChem CID 3134427) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione.

Molecular Properties

Compound Name4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione
PubChem CID3134427
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione
SMILESCc1ccc2c(c1)N1C(=O)c3ccccc3C1C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H22N2O2/c1-13-8-9-16-18(10-13)25-21(14-6-4-5-7-15(14)22(25)27)20-17(24-16)11-23(2,3)12-19(20)26/h4-10,21,24H,11-12H2,1-3H3
InChIKeyXBDLKRQDTIMFGW-UHFFFAOYSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione with MolForge

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Related Compounds

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2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
CID 11290531
2-(dimethylamino)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}acetamide
CID 11439016
11-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
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CID 9928335
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CID 10360970
2-(4-methylpiperazin-1-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}acetamide
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N-(3-Acetyl-phenyl)-2-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetamide
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Frequently Asked Questions

What is the IUPAC name of 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione?
The IUPAC name of 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione (CID 3134427) is 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione.
What is the SMILES notation for 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione?
The canonical SMILES for 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione is Cc1ccc2c(c1)N1C(=O)c3ccccc3C1C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione?
The InChIKey is XBDLKRQDTIMFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-13-8-9-16-18(10-13)25-21(14-6-4-5-7-15(14)22(25)27)20-17(24-16)11-23(2,3)12-19(20)26/h4-10,21,24H,11-12H2,1-3H3.
What are the key properties of 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione?
4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione has a molecular weight of 358.44 g/mol, XLogP of 4.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,11-trimethyl-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2(7),3,5,9(14),16,18,20-heptaene-13,22-dione is sourced from PubChem (CID 3134427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).