7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one

C26H33F2N3O2 — CID 166818500

IUPAC7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one
SMILESCC(C)COc1ccc(CN2Cc3ccc(F)cc3CN(C3CCN(C)CC3F)C2=O)cc1
InChIInChI=1S/C26H33F2N3O2/c1-18(2)17-33-23-8-4-19(5-9-23)13-30-14-20-6-7-22(27)12-21(20)15-31(26(30)32)25-10-11-29(3)16-24(25)28/h4-9,12,18,24-25H,10-11,13-17H2,1-3H3
InChIKeyDRQGYNRFTLZHNE-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.84
Rot. Bonds6

About 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one

7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one (PubChem CID 166818500) has the molecular formula C26H33F2N3O2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one.

Molecular Properties

Compound Name7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one
PubChem CID166818500
Molecular FormulaC26H33F2N3O2
Molecular Weight457.57 g/mol
Exact Mass457.25
IUPAC Name7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one
SMILESCC(C)COc1ccc(CN2Cc3ccc(F)cc3CN(C3CCN(C)CC3F)C2=O)cc1
InChIInChI=1S/C26H33F2N3O2/c1-18(2)17-33-23-8-4-19(5-9-23)13-30-14-20-6-7-22(27)12-21(20)15-31(26(30)32)25-10-11-29(3)16-24(25)28/h4-9,12,18,24-25H,10-11,13-17H2,1-3H3
InChIKeyDRQGYNRFTLZHNE-UHFFFAOYSA-N
XLogP4.84
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-methylpropoxy)phenyl]methyl]-4-piperidin-4-yl-1,5-dihydro-2,4-benzodiazepin-3-one
CID 166492608
5-methyl-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]-5-phenyl-1,3-diazinan-2-one
CID 175913031
N-[[4-fluoro-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]phenyl]methyl]-1-methylpiperidin-4-amine
CID 166818497
[1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672681
4-[3-(cyclopropylmethyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]pyrazol-5-yl]-1-methylpiperidine
CID 175430720
1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
CID 22386687
7-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-5-[[4-(2-methylpropoxy)phenyl]methyl]-5,7-diazaspiro[2.5]octan-6-one
CID 175913034
N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-3-[4-(2-methylpropoxy)phenyl]propanamide
CID 58478685
5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one
CID 175913039
1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
5-[[4-(2-methylpropoxy)phenyl]methyl]-7-[1-(2-methylpropyl)piperidin-4-yl]-5,7-diazaspiro[2.5]octan-6-one
CID 175913038
1-[[4-(2-methylpropoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690490

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one?
The IUPAC name of 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one (CID 166818500) is 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one.
What is the SMILES notation for 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one?
The canonical SMILES for 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one is CC(C)COc1ccc(CN2Cc3ccc(F)cc3CN(C3CCN(C)CC3F)C2=O)cc1.
What is the InChIKey of 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one?
The InChIKey is DRQGYNRFTLZHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O2/c1-18(2)17-33-23-8-4-19(5-9-23)13-30-14-20-6-7-22(27)12-21(20)15-31(26(30)32)25-10-11-29(3)16-24(25)28/h4-9,12,18,24-25H,10-11,13-17H2,1-3H3.
What are the key properties of 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one?
7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one has a molecular weight of 457.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(3-fluoro-1-methylpiperidin-4-yl)-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,5-dihydro-2,4-benzodiazepin-3-one is sourced from PubChem (CID 166818500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).