9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C28H34N2O5 — CID 2874649

IUPAC9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C28H34N2O5/c1-16(2)27(32)30-20-11-9-8-10-18(20)29-19-14-28(3,4)15-21(31)24(19)25(30)17-12-22(33-5)26(35-7)23(13-17)34-6/h8-13,16,25,29H,14-15H2,1-7H3
InChIKeyCWRHJPQXJULNQG-UHFFFAOYSA-N
MW478.59 g/mol
LogP5.51
Rot. Bonds5

About 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2874649) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2874649
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C28H34N2O5/c1-16(2)27(32)30-20-11-9-8-10-18(20)29-19-14-28(3,4)15-21(31)24(19)25(30)17-12-22(33-5)26(35-7)23(13-17)34-6/h8-13,16,25,29H,14-15H2,1-7H3
InChIKeyCWRHJPQXJULNQG-UHFFFAOYSA-N
XLogP5.51
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(3,4-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841629
3,4,5-trimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 2803242
9,9-dimethyl-6-(2,3,4-trimethoxyphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2879183
11-(4-ethoxy-3-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 3131421
Cds1_004056
CID 2841632
6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2841540
11-(4-methoxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841626
3,3-dimethyl-11-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2864948
N-(3-acetylphenyl)-1-(3,4,5-trimethoxybenzoyl)piperidine-4-carboxamide
CID 1075523
N-[2-(butyrylamino)phenyl]-3,4,5-trimethoxybenzamide
CID 1301613
11-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2867369
4-(3,3-dimethyl-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl)-2-ethoxyphenyl acetate
CID 2878777

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2874649) is 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)C(C)C)cc(OC)c1OC.
What is the InChIKey of 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CWRHJPQXJULNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-16(2)27(32)30-20-11-9-8-10-18(20)29-19-14-28(3,4)15-21(31)24(19)25(30)17-12-22(33-5)26(35-7)23(13-17)34-6/h8-13,16,25,29H,14-15H2,1-7H3.
What are the key properties of 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 478.59 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-5-(2-methylpropanoyl)-6-(3,4,5-trimethoxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2874649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).