(11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione

C27H22N2O2 — CID 1493026

IUPAC(11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N2C(=O)c4ccccc4[C@H]32)cc1
InChIInChI=1S/C27H22N2O2/c1-16-10-12-17(13-11-16)18-14-22-25(24(30)15-18)26-19-6-2-3-7-20(19)27(31)29(26)23-9-5-4-8-21(23)28-22/h2-13,18,26,28H,14-15H2,1H3/t18-,26+/m0/s1
InChIKeyCYVRRLJXBWTENM-HFJWLAOPSA-N
MW406.49 g/mol
LogP5.52
Rot. Bonds1

About (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione

(11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione (PubChem CID 1493026) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione.

Molecular Properties

Compound Name(11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione
PubChem CID1493026
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name(11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione
SMILESCc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N2C(=O)c4ccccc4[C@H]32)cc1
InChIInChI=1S/C27H22N2O2/c1-16-10-12-17(13-11-16)18-14-22-25(24(30)15-18)26-19-6-2-3-7-20(19)27(31)29(26)23-9-5-4-8-21(23)28-22/h2-13,18,26,28H,14-15H2,1H3/t18-,26+/m0/s1
InChIKeyCYVRRLJXBWTENM-HFJWLAOPSA-N
XLogP5.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione with MolForge

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Related Compounds

(11R,15R)-11-(furan-2-yl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione
CID 6549486
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493194
(6S,9R)-5-acetyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493090
(6S,9S)-5-acetyl-9-(4-tert-butylphenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41068680
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
(6R,9S)-5-(cyclopropanecarbonyl)-6-(furan-2-yl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1213248
(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989
(6R,9R)-6-(3-chlorophenyl)-9-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493528
(6S,9R)-5-hexanoyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40902098
(6S,9S)-5-acetyl-9-(4-methylphenyl)-6-pyridin-3-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1076208
(6S,9S)-5-benzoyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51461337

Frequently Asked Questions

What is the IUPAC name of (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione?
The IUPAC name of (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione (CID 1493026) is (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione.
What is the SMILES notation for (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione?
The canonical SMILES for (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione is Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N2C(=O)c4ccccc4[C@H]32)cc1.
What is the InChIKey of (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione?
The InChIKey is CYVRRLJXBWTENM-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-16-10-12-17(13-11-16)18-14-22-25(24(30)15-18)26-19-6-2-3-7-20(19)27(31)29(26)23-9-5-4-8-21(23)28-22/h2-13,18,26,28H,14-15H2,1H3/t18-,26+/m0/s1.
What are the key properties of (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione?
(11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione has a molecular weight of 406.49 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,15R)-11-(4-methylphenyl)-1,8-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9(14),16,18,20-heptaene-13,22-dione is sourced from PubChem (CID 1493026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).