2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide

C29H35N3O4 — CID 19055285

IUPAC2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCC1CCCO1
InChIInChI=1S/C29H35N3O4/c1-29(2)15-22-27(24(33)16-29)28(20-10-4-7-13-25(20)35-3)32(23-12-6-5-11-21(23)31-22)18-26(34)30-17-19-9-8-14-36-19/h4-7,10-13,19,28,31H,8-9,14-18H2,1-3H3,(H,30,34)
InChIKeyOJKRPXFRHXMTPG-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.61
Rot. Bonds6

About 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 19055285) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID19055285
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCC1CCCO1
InChIInChI=1S/C29H35N3O4/c1-29(2)15-22-27(24(33)16-29)28(20-10-4-7-13-25(20)35-3)32(23-12-6-5-11-21(23)31-22)18-26(34)30-17-19-9-8-14-36-19/h4-7,10-13,19,28,31H,8-9,14-18H2,1-3H3,(H,30,34)
InChIKeyOJKRPXFRHXMTPG-UHFFFAOYSA-N
XLogP4.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[(6S)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26182006
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-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19055292
phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
CID 41090082
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732895
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-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 16645883
(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719660
N-cyclohexyl-2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055393
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458
2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 19055387
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-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 19055285) is 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide is COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCC1CCCO1.
What is the InChIKey of 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is OJKRPXFRHXMTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-29(2)15-22-27(24(33)16-29)28(20-10-4-7-13-25(20)35-3)32(23-12-6-5-11-21(23)31-22)18-26(34)30-17-19-9-8-14-36-19/h4-7,10-13,19,28,31H,8-9,14-18H2,1-3H3,(H,30,34).
What are the key properties of 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 489.62 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 19055285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).