1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C26H30F2N4O4 — CID 145066596

IUPAC1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H30F2N4O4/c1-16-13-19-14-21(35-3)22(36-4)15-20(19)23(30-32(16)25(34)29-2)17-5-7-18(8-6-17)24(33)31-11-9-26(27,28)10-12-31/h5-8,14-16H,9-13H2,1-4H3,(H,29,34)
InChIKeyHCBBHHOBPMRMDP-UHFFFAOYSA-N
MW500.55 g/mol
LogP3.91
Rot. Bonds4

About 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 145066596) has the molecular formula C26H30F2N4O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID145066596
Molecular FormulaC26H30F2N4O4
Molecular Weight500.55 g/mol
Exact Mass500.22
IUPAC Name1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)c2cc(OC)c(OC)cc2CC1C
InChIInChI=1S/C26H30F2N4O4/c1-16-13-19-14-21(35-3)22(36-4)15-20(19)23(30-32(16)25(34)29-2)17-5-7-18(8-6-17)24(33)31-11-9-26(27,28)10-12-31/h5-8,14-16H,9-13H2,1-4H3,(H,29,34)
InChIKeyHCBBHHOBPMRMDP-UHFFFAOYSA-N
XLogP3.91
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066582
1-[4-(cyclopropylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066630
1-[4-(3-fluoro-5-methylphenyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237305
7,8-dimethoxy-N,4-dimethyl-1-[4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066559
(4R)-1-[4-(cyanomethylcarbamoyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066579
7,8-dimethoxy-N,4-dimethyl-1-[4-(4-methylpentan-2-ylcarbamoyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 145066585
7,8-dimethoxy-N,4-dimethyl-1-[4-(2-methylphenyl)phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 73293792
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 86581348
(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
(4S)-1-(4-amino-3-methylphenyl)-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 59829051

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 145066596) is 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)c2cc(OC)c(OC)cc2CC1C.
What is the InChIKey of 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is HCBBHHOBPMRMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O4/c1-16-13-19-14-21(35-3)22(36-4)15-20(19)23(30-32(16)25(34)29-2)17-5-7-18(8-6-17)24(33)31-11-9-26(27,28)10-12-31/h5-8,14-16H,9-13H2,1-4H3,(H,29,34).
What are the key properties of 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7,8-dimethoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 145066596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).