(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one

C25H27FN4O3 — CID 26138319

IUPAC(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2cccc(F)c2)CN(C(=O)c2cccc3nccnc23)CC1=O
InChIInChI=1S/C25H27FN4O3/c1-17(2)12-29-13-20(33-16-18-5-3-6-19(26)11-18)14-30(15-23(29)31)25(32)21-7-4-8-22-24(21)28-10-9-27-22/h3-11,17,20H,12-16H2,1-2H3/t20-/m0/s1
InChIKeyJZYZLXRUPRFJOA-FQEVSTJZSA-N
MW450.51 g/mol
LogP3.29
Rot. Bonds6

About (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one

(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one (PubChem CID 26138319) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
PubChem CID26138319
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@H](OCc2cccc(F)c2)CN(C(=O)c2cccc3nccnc23)CC1=O
InChIInChI=1S/C25H27FN4O3/c1-17(2)12-29-13-20(33-16-18-5-3-6-19(26)11-18)14-30(15-23(29)31)25(32)21-7-4-8-22-24(21)28-10-9-27-22/h3-11,17,20H,12-16H2,1-2H3/t20-/m0/s1
InChIKeyJZYZLXRUPRFJOA-FQEVSTJZSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one (CID 26138319) is (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one is CC(C)CN1C[C@H](OCc2cccc(F)c2)CN(C(=O)c2cccc3nccnc23)CC1=O.
What is the InChIKey of (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one?
The InChIKey is JZYZLXRUPRFJOA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-17(2)12-29-13-20(33-16-18-5-3-6-19(26)11-18)14-30(15-23(29)31)25(32)21-7-4-8-22-24(21)28-10-9-27-22/h3-11,17,20H,12-16H2,1-2H3/t20-/m0/s1.
What are the key properties of (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one?
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one has a molecular weight of 450.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(quinoxaline-5-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26138319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).