6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide

C22H21ClFN3O2 — CID 45273305

IUPAC6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc(C(N)=O)cc1NC2c1c(F)cccc1Cl
InChIInChI=1S/C22H21ClFN3O2/c1-22(2)9-16-19(17(28)10-22)20(18-12(23)4-3-5-13(18)24)27-15-8-11(21(25)29)6-7-14(15)26-16/h3-8,20,26-27H,9-10H2,1-2H3,(H2,25,29)
InChIKeyYOMGROXRPCRAMN-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.80
Rot. Bonds2

About 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide

6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide (PubChem CID 45273305) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
PubChem CID45273305
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC Name6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccc(C(N)=O)cc1NC2c1c(F)cccc1Cl
InChIInChI=1S/C22H21ClFN3O2/c1-22(2)9-16-19(17(28)10-22)20(18-12(23)4-3-5-13(18)24)27-15-8-11(21(25)29)6-7-14(15)26-16/h3-8,20,26-27H,9-10H2,1-2H3,(H2,25,29)
InChIKeyYOMGROXRPCRAMN-UHFFFAOYSA-N
XLogP4.80
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide (CID 45273305) is 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide is CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(N)=O)cc1NC2c1c(F)cccc1Cl.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
The InChIKey is YOMGROXRPCRAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-22(2)9-16-19(17(28)10-22)20(18-12(23)4-3-5-13(18)24)27-15-8-11(21(25)29)6-7-14(15)26-16/h3-8,20,26-27H,9-10H2,1-2H3,(H2,25,29).
What are the key properties of 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide?
6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide has a molecular weight of 413.88 g/mol, XLogP of 4.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 45273305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).