(15R)-5-benzoyl-11,11-dimethyl-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

C29H24N2O3 — CID 1128161

IUPAC(15R)-5-benzoyl-11,11-dimethyl-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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N1C(=O)c3ccccc3[C@H]21
InChIInChI=1S/C29H24N2O3/c1-29(2)15-22-25(24(32)16-29)26-19-10-6-7-11-20(19)28(34)31(26)23-13-12-18(14-21(23)30-22)27(33)17-8-4-3-5-9-17/h3-14,26,30H,15-16H2,1-2H3/t26-/m1/s1
InChIKeyMJWQZFQSWLNLBD-AREMUKBSSA-N
MW448.52 g/mol
LogP5.69
Rot. Bonds2

About (15R)-5-benzoyl-11,11-dimethyl-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

(15R)-5-benzoyl-11,11-dimethyl-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 1128161) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is (15R)-5-benzoyl-11,11-dimethyl-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 Name(15R)-5-benzoyl-11,11-dimethyl-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 CID1128161
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name(15R)-5-benzoyl-11,11-dimethyl-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
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N1C(=O)c3ccccc3[C@H]21
InChIInChI=1S/C29H24N2O3/c1-29(2)15-22-25(24(32)16-29)26-19-10-6-7-11-20(19)28(34)31(26)23-13-12-18(14-21(23)30-22)27(33)17-8-4-3-5-9-17/h3-14,26,30H,15-16H2,1-2H3/t26-/m1/s1
InChIKeyMJWQZFQSWLNLBD-AREMUKBSSA-N
XLogP5.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (15R)-5-benzoyl-11,11-dimethyl-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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Frequently Asked Questions

What is the IUPAC name of (15R)-5-benzoyl-11,11-dimethyl-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 (15R)-5-benzoyl-11,11-dimethyl-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 1128161) is (15R)-5-benzoyl-11,11-dimethyl-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 (15R)-5-benzoyl-11,11-dimethyl-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 (15R)-5-benzoyl-11,11-dimethyl-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 CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N1C(=O)c3ccccc3[C@H]21.
What is the InChIKey of (15R)-5-benzoyl-11,11-dimethyl-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 MJWQZFQSWLNLBD-AREMUKBSSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-29(2)15-22-25(24(32)16-29)26-19-10-6-7-11-20(19)28(34)31(26)23-13-12-18(14-21(23)30-22)27(33)17-8-4-3-5-9-17/h3-14,26,30H,15-16H2,1-2H3/t26-/m1/s1.
What are the key properties of (15R)-5-benzoyl-11,11-dimethyl-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?
(15R)-5-benzoyl-11,11-dimethyl-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 448.52 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-benzoyl-11,11-dimethyl-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 1128161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).