4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

C24H21F3N4O4 — CID 18548872

IUPAC4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3cc(CO)on3)c2)=Nc2cc(N3CCOCC3)c(C(F)(F)F)cc2N1
InChIInChI=1S/C24H21F3N4O4/c25-24(26,27)17-10-20-21(11-22(17)31-4-6-34-7-5-31)28-18(12-23(33)29-20)14-2-1-3-15(8-14)19-9-16(13-32)35-30-19/h1-3,8-11,32H,4-7,12-13H2,(H,29,33)
InChIKeyYTWOESKGYZDURL-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.15
Rot. Bonds4

About 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18548872) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18548872
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3cc(CO)on3)c2)=Nc2cc(N3CCOCC3)c(C(F)(F)F)cc2N1
InChIInChI=1S/C24H21F3N4O4/c25-24(26,27)17-10-20-21(11-22(17)31-4-6-34-7-5-31)28-18(12-23(33)29-20)14-2-1-3-15(8-14)19-9-16(13-32)35-30-19/h1-3,8-11,32H,4-7,12-13H2,(H,29,33)
InChIKeyYTWOESKGYZDURL-UHFFFAOYSA-N
XLogP4.15
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[5-[(dimethylamino)methyl]triazol-1-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548810
4-(3-cyanophenyl)-7-morpholin-4-yl-2-oxo-1,3-dihydro-1,5-benzodiazepine-8-carbonitrile
CID 18548900
7-chloro-4-[3-[2-(hydroxymethyl)-4-pyridinyl]phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22318011
7-methyl-4-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18548795
7-methyl-4-(3-pyridazin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53323293
7-(dimethylamino)-4-[3-(1,3-thiazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613252
7-propyl-4-(3-pyridin-3-ylphenyl)-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317404
7-methyl-4-[3-(2-pyrrol-1-yl-4-pyridinyl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 53324292
7-(dimethylamino)-4-[3-(1,2,4-triazol-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 18613438
3-morpholin-4-yl-N-[3-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 122521206
7-ethoxy-4-[3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22317277
4-[3-[7-ethoxy-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
CID 25052162

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18548872) is 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3cc(CO)on3)c2)=Nc2cc(N3CCOCC3)c(C(F)(F)F)cc2N1.
What is the InChIKey of 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is YTWOESKGYZDURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c25-24(26,27)17-10-20-21(11-22(17)31-4-6-34-7-5-31)28-18(12-23(33)29-20)14-2-1-3-15(8-14)19-9-16(13-32)35-30-19/h1-3,8-11,32H,4-7,12-13H2,(H,29,33).
What are the key properties of 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 486.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-7-morpholin-4-yl-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18548872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).