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

C28H31N5O2 — CID 41032236

IUPAC2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1cnc[nH]1)[C@H]2c1ccccc1
InChIInChI=1S/C28H31N5O2/c1-28(2)14-22-26(24(34)15-28)27(19-8-4-3-5-9-19)33(23-11-7-6-10-21(23)32-22)17-25(35)30-13-12-20-16-29-18-31-20/h3-11,16,18,27,32H,12-15,17H2,1-2H3,(H,29,31)(H,30,35)/t27-/m0/s1
InChIKeyGEWSRJYOPMNDOY-MHZLTWQESA-N
MW469.59 g/mol
LogP4.39
Rot. Bonds6

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

2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (PubChem CID 41032236) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
PubChem CID41032236
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1cnc[nH]1)[C@H]2c1ccccc1
InChIInChI=1S/C28H31N5O2/c1-28(2)14-22-26(24(34)15-28)27(19-8-4-3-5-9-19)33(23-11-7-6-10-21(23)32-22)17-25(35)30-13-12-20-16-29-18-31-20/h3-11,16,18,27,32H,12-15,17H2,1-2H3,(H,29,31)(H,30,35)/t27-/m0/s1
InChIKeyGEWSRJYOPMNDOY-MHZLTWQESA-N
XLogP4.39
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[6-(3,4-dimethoxyphenyl)-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 19055516
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
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
N-[2-(4-chlorophenyl)ethyl]-2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19055050
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
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(furan-2-ylmethyl)acetamide
CID 41090232
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
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-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 19056127
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
2-[9,9-dimethyl-7-oxo-6-[4-(trifluoromethyl)phenyl]-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-hydroxyphenyl)ethyl]acetamide
CID 19056265

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide (CID 41032236) is 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCCc1cnc[nH]1)[C@H]2c1ccccc1.
What is the InChIKey of 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
The InChIKey is GEWSRJYOPMNDOY-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N5O2/c1-28(2)14-22-26(24(34)15-28)27(19-8-4-3-5-9-19)33(23-11-7-6-10-21(23)32-22)17-25(35)30-13-12-20-16-29-18-31-20/h3-11,16,18,27,32H,12-15,17H2,1-2H3,(H,29,31)(H,30,35)/t27-/m0/s1.
What are the key properties of 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide?
2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 41032236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).