(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

C25H29F3N4O3 — CID 118310162

IUPAC(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
SMILESCNC(=O)N1N=C(c2ccc(N3CCC(F)(F)CC3)cc2)c2cc(OC)c(OC)c(F)c2C[C@@H]1C
InChIInChI=1S/C25H29F3N4O3/c1-15-13-18-19(14-20(34-3)23(35-4)21(18)26)22(30-32(15)24(33)29-2)16-5-7-17(8-6-16)31-11-9-25(27,28)10-12-31/h5-8,14-15H,9-13H2,1-4H3,(H,29,33)/t15-/m0/s1
InChIKeyRCNIIAQXVKKGDH-HNNXBMFYSA-N
MW490.53 g/mol
LogP4.42
Rot. Bonds4

About (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

(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 (PubChem CID 118310162) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118310162
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC Name(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
SMILESCNC(=O)N1N=C(c2ccc(N3CCC(F)(F)CC3)cc2)c2cc(OC)c(OC)c(F)c2C[C@@H]1C
InChIInChI=1S/C25H29F3N4O3/c1-15-13-18-19(14-20(34-3)23(35-4)21(18)26)22(30-32(15)24(33)29-2)16-5-7-17(8-6-16)31-11-9-25(27,28)10-12-31/h5-8,14-15H,9-13H2,1-4H3,(H,29,33)/t15-/m0/s1
InChIKeyRCNIIAQXVKKGDH-HNNXBMFYSA-N
XLogP4.42
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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
(4R)-1-(4-chlorophenyl)-6-fluoro-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118310173
1-[4-(4,4-difluoropiperidin-1-yl)phenyl]-6-fluoro-7,8-dimethoxy-N-methyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 144901915
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066596
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[4-(methylcarbamoyl)piperidin-1-yl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237418
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
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123888539
1-[4-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 123797038
tert-butyl 6-[4-[(4S)-7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 78324722
tert-butyl 6-[4-[7,8-dimethoxy-4-methyl-3-(methylcarbamoyl)-4,5-dihydro-2,3-benzodiazepin-1-yl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 78324417
7,8-dimethoxy-N,4-dimethyl-1-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 121317248

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)N1N=C(c2ccc(N3CCC(F)(F)CC3)cc2)c2cc(OC)c(OC)c(F)c2C[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is RCNIIAQXVKKGDH-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-15-13-18-19(14-20(34-3)23(35-4)21(18)26)22(30-32(15)24(33)29-2)16-5-7-17(8-6-16)31-11-9-25(27,28)10-12-31/h5-8,14-15H,9-13H2,1-4H3,(H,29,33)/t15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.53 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118310162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).