N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide

C28H33N3O2 — CID 19056724

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
SMILESCCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C28H33N3O2/c1-4-23-27-22(15-28(2,3)16-25(27)32)30-21-11-7-8-12-24(21)31(23)17-26(33)29-20-13-18-9-5-6-10-19(18)14-20/h5-12,20,23,30H,4,13-17H2,1-3H3,(H,29,33)
InChIKeyKRBKVLRMORQJRB-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.62
Rot. Bonds4

About N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide

N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide (PubChem CID 19056724) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
PubChem CID19056724
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
SMILESCCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1Cc2ccccc2C1
InChIInChI=1S/C28H33N3O2/c1-4-23-27-22(15-28(2,3)16-25(27)32)30-21-11-7-8-12-24(21)31(23)17-26(33)29-20-13-18-9-5-6-10-19(18)14-20/h5-12,20,23,30H,4,13-17H2,1-3H3,(H,29,33)
InChIKeyKRBKVLRMORQJRB-UHFFFAOYSA-N
XLogP4.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide with MolForge

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Related Compounds

2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-phenylethyl)acetamide
CID 19056704
N-[3-(dimethylamino)propyl]-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide;hydrochloride
CID 163329639
N-methyl-2-[(6S)-6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090302
5-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 19056734
2-[6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 19055894
N-cyclohexyl-2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090345
2-[(6S)-9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090295
(6S)-5-(2-chloroacetyl)-6-ethyl-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41090060
2-[(6S)-6-(4-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090265
N-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055332
N-benzyl-2-[(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 26182001
N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055100

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide (CID 19056724) is N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide is CCC1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NC1Cc2ccccc2C1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
The InChIKey is KRBKVLRMORQJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-4-23-27-22(15-28(2,3)16-25(27)32)30-21-11-7-8-12-24(21)31(23)17-26(33)29-20-13-18-9-5-6-10-19(18)14-20/h5-12,20,23,30H,4,13-17H2,1-3H3,(H,29,33).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide?
N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide has a molecular weight of 443.59 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-(6-ethyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide is sourced from PubChem (CID 19056724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).