[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate

C25H26N2O4 — CID 7710701

IUPAC[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C25H26N2O4/c1-15(28)27-21-8-6-5-7-19(21)26-20-13-25(3,4)14-22(30)23(20)24(27)17-9-11-18(12-10-17)31-16(2)29/h5-12,24,26H,13-14H2,1-4H3/t24-/m1/s1
InChIKeyPLABHYKOYCPWTE-XMMPIXPASA-N
MW418.49 g/mol
LogP4.77
Rot. Bonds2

About [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate

[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate (PubChem CID 7710701) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
PubChem CID7710701
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1
InChIInChI=1S/C25H26N2O4/c1-15(28)27-21-8-6-5-7-19(21)26-20-13-25(3,4)14-22(30)23(20)24(27)17-9-11-18(12-10-17)31-16(2)29/h5-12,24,26H,13-14H2,1-4H3/t24-/m1/s1
InChIKeyPLABHYKOYCPWTE-XMMPIXPASA-N
XLogP4.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(6S)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]benzoate
CID 1415940
5-acetyl-6-(3,5-difluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17027544
(6R)-5-benzoyl-6-(4-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019631
9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 16645919
5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2876985
(6S)-5-acetyl-9,9-dimethyl-6-pyridin-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1360381
5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2857024
(6S)-5-benzoyl-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1019647
(6S)-5-benzoyl-9,9-dimethyl-6-(4-propan-2-yloxyphenyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40991102
(6S)-5-acetyl-9,9-dimethyl-6-(5-methylfuran-2-yl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219640
(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 994241
6-(4-butoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2867054

Frequently Asked Questions

What is the IUPAC name of [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The IUPAC name of [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate (CID 7710701) is [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate.
What is the SMILES notation for [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The canonical SMILES for [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1.
What is the InChIKey of [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
The InChIKey is PLABHYKOYCPWTE-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15(28)27-21-8-6-5-7-19(21)26-20-13-25(3,4)14-22(30)23(20)24(27)17-9-11-18(12-10-17)31-16(2)29/h5-12,24,26H,13-14H2,1-4H3/t24-/m1/s1.
What are the key properties of [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate?
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate has a molecular weight of 418.49 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate is sourced from PubChem (CID 7710701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).