5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C26H30ClFN2O — CID 45267295

IUPAC5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl
InChIInChI=1S/C26H30ClFN2O/c1-5-6-12-30-21-13-16(2)10-11-19(21)29-20-14-26(3,4)15-22(31)24(20)25(30)23-17(27)8-7-9-18(23)28/h7-11,13,25,29H,5-6,12,14-15H2,1-4H3
InChIKeyYUJLADBPOGGNAK-UHFFFAOYSA-N
MW440.99 g/mol
LogP7.20
Rot. Bonds4

About 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 45267295) has the molecular formula C26H30ClFN2O and a molecular weight of 440.99 g/mol. Its IUPAC name is 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID45267295
Molecular FormulaC26H30ClFN2O
Molecular Weight440.99 g/mol
Exact Mass440.20
IUPAC Name5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCCCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl
InChIInChI=1S/C26H30ClFN2O/c1-5-6-12-30-21-13-16(2)10-11-19(21)29-20-14-26(3,4)15-22(31)24(20)25(30)23-17(27)8-7-9-18(23)28/h7-11,13,25,29H,5-6,12,14-15H2,1-4H3
InChIKeyYUJLADBPOGGNAK-UHFFFAOYSA-N
XLogP7.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.99
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

11-(4-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2885983
11-(3-fluorophenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2882012
3,3-Dimethyl-11-phenyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302306
11-(4-chloro-3-fluorophenyl)-3,3,7,8-tetramethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2892090
6-(2-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2856630
6-(2,4-Dichlorophenyl)-9,9-dimethyl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3839386
6-(4-chloro-3-nitrophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3128849
11-(2-chlorophenyl)-3,3,8-trimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2876782
6-(4-Fluorophenyl)-3-methyl-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2885075
6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3622597
3-chloro-6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 4078100
3-methyl-6-[2-(trifluoromethyl)phenyl]spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 44250209

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 45267295) is 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CCCCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl.
What is the InChIKey of 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is YUJLADBPOGGNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O/c1-5-6-12-30-21-13-16(2)10-11-19(21)29-20-14-26(3,4)15-22(31)24(20)25(30)23-17(27)8-7-9-18(23)28/h7-11,13,25,29H,5-6,12,14-15H2,1-4H3.
What are the key properties of 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 440.99 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-(2-chloro-6-fluorophenyl)-3,9,9-trimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 45267295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).