(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C24H21F3N2O4 — CID 1224659

IUPAC(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21F3N2O4/c1-23(2)10-15-20(17(30)11-23)21(13-7-8-18-19(9-13)33-12-32-18)29(22(31)24(25,26)27)16-6-4-3-5-14(16)28-15/h3-9,21,28H,10-12H2,1-2H3/t21-/m1/s1
InChIKeyICCZXIFLCSJLMY-OAQYLSRUSA-N
MW458.44 g/mol
LogP5.12
Rot. Bonds1

About (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1224659) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1224659
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21F3N2O4/c1-23(2)10-15-20(17(30)11-23)21(13-7-8-18-19(9-13)33-12-32-18)29(22(31)24(25,26)27)16-6-4-3-5-14(16)28-15/h3-9,21,28H,10-12H2,1-2H3/t21-/m1/s1
InChIKeyICCZXIFLCSJLMY-OAQYLSRUSA-N
XLogP5.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357333
(6S)-6-(4-fluorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1357335
(6S)-9,9-dimethyl-6-(3-propoxyphenyl)-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40732885
9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519
(6R)-9,9-dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1219515
(6S)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009417
(6R)-6-(2,3-dimethoxyphenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009414
[4-[(6R)-5-acetyl-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-6-yl]phenyl] acetate
CID 7710701
6-(3-fluorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2874828
(6R)-6-(3-fluorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1143978
6-[5-(4-bromophenyl)furan-2-yl]-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861145
9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 16645919

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1224659) is (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C(F)(F)F)[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ICCZXIFLCSJLMY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-23(2)10-15-20(17(30)11-23)21(13-7-8-18-19(9-13)33-12-32-18)29(22(31)24(25,26)27)16-6-4-3-5-14(16)28-15/h3-9,21,28H,10-12H2,1-2H3/t21-/m1/s1.
What are the key properties of (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 458.44 g/mol, XLogP of 5.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1224659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).