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

C26H31N3O3 — CID 19055061

IUPAC2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C26H31N3O3/c1-26(2)15-20-24(22(30)16-26)25(18-9-5-4-6-10-18)29(17-23(31)27-13-14-32-3)21-12-8-7-11-19(21)28-20/h4-12,25,28H,13-17H2,1-3H3,(H,27,31)
InChIKeyFQHYZVVPAMCFAZ-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.07
Rot. Bonds6

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

2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 19055061) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
PubChem CID19055061
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C26H31N3O3/c1-26(2)15-20-24(22(30)16-26)25(18-9-5-4-6-10-18)29(17-23(31)27-13-14-32-3)21-12-8-7-11-19(21)28-20/h4-12,25,28H,13-17H2,1-3H3,(H,27,31)
InChIKeyFQHYZVVPAMCFAZ-UHFFFAOYSA-N
XLogP4.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 2885983
CID 2885983
CID 2882012
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CID 2892007
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CID 3244689
CID 3244689
CID 302306
CID 302306
CID 2856630
CID 2856630
CID 960143
CID 960143
CID 2897781
CID 2897781
CID 3241756
CID 3241756
CID 71453835
CID 71453835
CID 71455571
CID 71455571
CID 71462732
CID 71462732

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 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) is 2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1.
What is the InChIKey of 2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is FQHYZVVPAMCFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2)15-20-24(22(30)16-26)25(18-9-5-4-6-10-18)29(17-23(31)27-13-14-32-3)21-12-8-7-11-19(21)28-20/h4-12,25,28H,13-17H2,1-3H3,(H,27,31).
What are the key properties of 2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide?
2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 433.55 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 19055061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).