5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H24Cl2N2O2 — CID 91496115

IUPAC5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)C2c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,25-26H,15-16H2,1-2H3
InChIKeyNTGOEOVPXRKJAO-UHFFFAOYSA-N
MW491.42 g/mol
LogP7.47
Rot. Bonds2

About 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 91496115) has the molecular formula C28H24Cl2N2O2 and a molecular weight of 491.42 g/mol. Its IUPAC name is 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID91496115
Molecular FormulaC28H24Cl2N2O2
Molecular Weight491.42 g/mol
Exact Mass490.12
IUPAC Name5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)C2c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,25-26H,15-16H2,1-2H3
InChIKeyNTGOEOVPXRKJAO-UHFFFAOYSA-N
XLogP7.47
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.42
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 91496115) is 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)C2c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NTGOEOVPXRKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,25-26H,15-16H2,1-2H3.
What are the key properties of 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 491.42 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-6-(2,4-dichlorophenyl)-9,9-dimethyl-6,6a,8,10-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 91496115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).