5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C19H21FN2O3 — CID 111519549

IUPAC5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(CC(O)COc2ccc(F)cc2)c2ccccc2NC1=O
InChIInChI=1S/C19H21FN2O3/c1-13-10-22(18-5-3-2-4-17(18)21-19(13)24)11-15(23)12-25-16-8-6-14(20)7-9-16/h2-9,13,15,23H,10-12H2,1H3,(H,21,24)
InChIKeyTUJKMTVUZGQEQP-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.66
Rot. Bonds5

About 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 111519549) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID111519549
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CN(CC(O)COc2ccc(F)cc2)c2ccccc2NC1=O
InChIInChI=1S/C19H21FN2O3/c1-13-10-22(18-5-3-2-4-17(18)21-19(13)24)11-15(23)12-25-16-8-6-14(20)7-9-16/h2-9,13,15,23H,10-12H2,1H3,(H,21,24)
InChIKeyTUJKMTVUZGQEQP-UHFFFAOYSA-N
XLogP2.66
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methylbenzimidazol-2-one
CID 42947275
3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267
(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
(3aR,7aR)-2-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124742317
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
3-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31576115
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one
CID 24594917
N-[[1-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperidin-3-yl]methyl]acetamide
CID 110908283
[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 2147530
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 111148127
1-(2-ethyl-6-methylmorpholin-4-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 111113659
N-[1-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 60548887

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 111519549) is 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CN(CC(O)COc2ccc(F)cc2)c2ccccc2NC1=O.
What is the InChIKey of 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is TUJKMTVUZGQEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-13-10-22(18-5-3-2-4-17(18)21-19(13)24)11-15(23)12-25-16-8-6-14(20)7-9-16/h2-9,13,15,23H,10-12H2,1H3,(H,21,24).
What are the key properties of 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 344.39 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 111519549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).