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

C20H29FN2O3S — CID 26222010

IUPAC(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
SMILESCSCCC(=O)N1CC(=O)N(CC(C)C)C[C@H](OCc2ccccc2F)C1
InChIInChI=1S/C20H29FN2O3S/c1-15(2)10-22-11-17(26-14-16-6-4-5-7-18(16)21)12-23(13-20(22)25)19(24)8-9-27-3/h4-7,15,17H,8-14H2,1-3H3/t17-/m0/s1
InChIKeyYNLXKVZIMVCYHS-KRWDZBQOSA-N
MW396.53 g/mol
LogP2.79
Rot. Bonds8

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

(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one (PubChem CID 26222010) has the molecular formula C20H29FN2O3S and a molecular weight of 396.53 g/mol. Its IUPAC name is (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
PubChem CID26222010
Molecular FormulaC20H29FN2O3S
Molecular Weight396.53 g/mol
Exact Mass396.19
IUPAC Name(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
SMILESCSCCC(=O)N1CC(=O)N(CC(C)C)C[C@H](OCc2ccccc2F)C1
InChIInChI=1S/C20H29FN2O3S/c1-15(2)10-22-11-17(26-14-16-6-4-5-7-18(16)21)12-23(13-20(22)25)19(24)8-9-27-3/h4-7,15,17H,8-14H2,1-3H3/t17-/m0/s1
InChIKeyYNLXKVZIMVCYHS-KRWDZBQOSA-N
XLogP2.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one (CID 26222010) is (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one is CSCCC(=O)N1CC(=O)N(CC(C)C)C[C@H](OCc2ccccc2F)C1.
What is the InChIKey of (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one?
The InChIKey is YNLXKVZIMVCYHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29FN2O3S/c1-15(2)10-22-11-17(26-14-16-6-4-5-7-18(16)21)12-23(13-20(22)25)19(24)8-9-27-3/h4-7,15,17H,8-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one?
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 396.53 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26222010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).