2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide

C27H37N3O4 — CID 19056745

IUPAC2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1C1CC=CCC1)OC
InChIInChI=1S/C27H37N3O4/c1-27(2)14-20-25(22(31)15-27)26(18-10-6-5-7-11-18)30(21-13-9-8-12-19(21)29-20)17-23(32)28-16-24(33-3)34-4/h5-6,8-9,12-13,18,24,26,29H,7,10-11,14-17H2,1-4H3,(H,28,32)
InChIKeyQVNFJRYAPUMUDI-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.02
Rot. Bonds7

About 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide

2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide (PubChem CID 19056745) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide.

Molecular Properties

Compound Name2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide
PubChem CID19056745
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide
SMILESCOC(CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1C1CC=CCC1)OC
InChIInChI=1S/C27H37N3O4/c1-27(2)14-20-25(22(31)15-27)26(18-10-6-5-7-11-18)30(21-13-9-8-12-19(21)29-20)17-23(32)28-16-24(33-3)34-4/h5-6,8-9,12-13,18,24,26,29H,7,10-11,14-17H2,1-4H3,(H,28,32)
InChIKeyQVNFJRYAPUMUDI-UHFFFAOYSA-N
XLogP4.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

methyl 2-[(6R)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41090075
2-[(6R)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-methylacetamide
CID 41090285
2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-phenylethyl)acetamide
CID 19056756
phenyl 2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41457522
2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 19056766
2-[(6S)-6-[(1R)-cyclohex-3-en-1-yl]-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 27210674
2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 19056768
N-methyl-2-[(6S)-6,9,9-trimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090302
2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 19055061
N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 17171521
2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 19055118
2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 19056082

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide?
The IUPAC name of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide (CID 19056745) is 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide.
What is the SMILES notation for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide?
The canonical SMILES for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide is COC(CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1C1CC=CCC1)OC.
What is the InChIKey of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide?
The InChIKey is QVNFJRYAPUMUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-27(2)14-20-25(22(31)15-27)26(18-10-6-5-7-11-18)30(21-13-9-8-12-19(21)29-20)17-23(32)28-16-24(33-3)34-4/h5-6,8-9,12-13,18,24,26,29H,7,10-11,14-17H2,1-4H3,(H,28,32).
What are the key properties of 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide?
2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide has a molecular weight of 467.61 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclohex-3-en-1-yl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2,2-dimethoxyethyl)acetamide is sourced from PubChem (CID 19056745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).