7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one

C17H19F3N4O4 — CID 175958990

IUPAC7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one
SMILESCN1CCN(CCCO)C(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C17H19F3N4O4/c1-23-7-8-24(6-3-9-25)15(26)13-14(23)22-16(21-13)27-11-4-2-5-12(10-11)28-17(18,19)20/h2,4-5,10,25H,3,6-9H2,1H3,(H,21,22)
InChIKeyKSSPMFKXMQGCCV-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.38
Rot. Bonds6

About 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one

7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one (PubChem CID 175958990) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one
PubChem CID175958990
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Name7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one
SMILESCN1CCN(CCCO)C(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C17H19F3N4O4/c1-23-7-8-24(6-3-9-25)15(26)13-14(23)22-16(21-13)27-11-4-2-5-12(10-11)28-17(18,19)20/h2,4-5,10,25H,3,6-9H2,1H3,(H,21,22)
InChIKeyKSSPMFKXMQGCCV-UHFFFAOYSA-N
XLogP2.38
TPSA90.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one (CID 175958990) is 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one is CN1CCN(CCCO)C(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21.
What is the InChIKey of 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one?
The InChIKey is KSSPMFKXMQGCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4/c1-23-7-8-24(6-3-9-25)15(26)13-14(23)22-16(21-13)27-11-4-2-5-12(10-11)28-17(18,19)20/h2,4-5,10,25H,3,6-9H2,1H3,(H,21,22).
What are the key properties of 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one?
7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one has a molecular weight of 400.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxypropyl)-4-methyl-2-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-1H-imidazo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 175958990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).