(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C20H21ClFN3O3 — CID 118310173

IUPAC(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(OC)c(OC)c(F)c2C[C@H]1C
InChIInChI=1S/C20H21ClFN3O3/c1-11-9-14-15(10-16(27-3)19(28-4)17(14)22)18(24-25(11)20(26)23-2)12-5-7-13(21)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,23,26)/t11-/m1/s1
InChIKeyULWFITOHARWQON-LLVKDONJSA-N
MW405.86 g/mol
LogP3.83
Rot. Bonds3

About (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 118310173) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID118310173
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Name(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(OC)c(OC)c(F)c2C[C@H]1C
InChIInChI=1S/C20H21ClFN3O3/c1-11-9-14-15(10-16(27-3)19(28-4)17(14)22)18(24-25(11)20(26)23-2)12-5-7-13(21)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,23,26)/t11-/m1/s1
InChIKeyULWFITOHARWQON-LLVKDONJSA-N
XLogP3.83
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-fluoro-7,8-dimethoxy-1-[4-(4-methoxypiperidin-1-yl)phenyl]-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310096
(4S)-1-[4-(4,4-difluoropiperidin-1-yl)phenyl]-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310162
1-(4-chlorophenyl)-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237470
4-[(4R)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066683
4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]benzoic acid
CID 145066603
6-bromo-1-(4-chlorophenyl)-7-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide;8-chloro-1-(4-chlorophenyl)-N,4-dimethyl-6-(4-methylpiperazin-1-yl)-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310140
1-[3-fluoro-4-(4-fluorophenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237552
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305
1-[4-(2-fluoroanilino)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86582236
1-[4-(cyclopropylsulfonylamino)phenyl]-9-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118309725
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
1-(4-chlorophenyl)-N,4-dimethyl-8-pyridin-4-yl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73292399

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 118310173) is (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(Cl)cc2)c2cc(OC)c(OC)c(F)c2C[C@H]1C.
What is the InChIKey of (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is ULWFITOHARWQON-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-11-9-14-15(10-16(27-3)19(28-4)17(14)22)18(24-25(11)20(26)23-2)12-5-7-13(21)8-6-12/h5-8,10-11H,9H2,1-4H3,(H,23,26)/t11-/m1/s1.
What are the key properties of (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 405.86 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 118310173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).