methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate

C25H26N2O4 — CID 1415940

IUPACmethyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C25H26N2O4/c1-15(28)27-20-8-6-5-7-18(20)26-19-13-25(2,3)14-21(29)22(19)23(27)16-9-11-17(12-10-16)24(30)31-4/h5-12,23,26H,13-14H2,1-4H3/t23-/m0/s1
InChIKeyVPIIYIJSESGCSN-QHCPKHFHSA-N
MW418.49 g/mol
LogP4.64
Rot. Bonds2

About methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate

methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (PubChem CID 1415940) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
PubChem CID1415940
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C25H26N2O4/c1-15(28)27-20-8-6-5-7-18(20)26-19-13-25(2,3)14-21(29)22(19)23(27)16-9-11-17(12-10-16)24(30)31-4/h5-12,23,26H,13-14H2,1-4H3/t23-/m0/s1
InChIKeyVPIIYIJSESGCSN-QHCPKHFHSA-N
XLogP4.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(6R)-5-(ethylcarbamothioyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1399555
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
5-acetyl-6-(3,5-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027544
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2876985
(6S)-6-(4-fluorophenyl)-N,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732890
(6S)-5-acetyl-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1360381
(6R)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357333
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357335
methyl 4-[5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 19056912

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The IUPAC name of methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate (CID 1415940) is methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The canonical SMILES for methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1.
What is the InChIKey of methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
The InChIKey is VPIIYIJSESGCSN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15(28)27-20-8-6-5-7-18(20)26-19-13-25(2,3)14-21(29)22(19)23(27)16-9-11-17(12-10-16)24(30)31-4/h5-12,23,26H,13-14H2,1-4H3/t23-/m0/s1.
What are the key properties of methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate?
methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate has a molecular weight of 418.49 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate is sourced from PubChem (CID 1415940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).