(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one

C24H30FN3O3 — CID 26145530

IUPAC(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(C(=O)CCc2ccncc2)CC1=O
InChIInChI=1S/C24H30FN3O3/c1-18(2)13-27-14-22(31-17-20-4-3-5-21(25)12-20)15-28(16-24(27)30)23(29)7-6-19-8-10-26-11-9-19/h3-5,8-12,18,22H,6-7,13-17H2,1-2H3/t22-/m1/s1
InChIKeyQERPANPRCUKTBP-JOCHJYFZSA-N
MW427.52 g/mol
LogP3.07
Rot. Bonds8

About (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one

(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one (PubChem CID 26145530) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
PubChem CID26145530
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(C(=O)CCc2ccncc2)CC1=O
InChIInChI=1S/C24H30FN3O3/c1-18(2)13-27-14-22(31-17-20-4-3-5-21(25)12-20)15-28(16-24(27)30)23(29)7-6-19-8-10-26-11-9-19/h3-5,8-12,18,22H,6-7,13-17H2,1-2H3/t22-/m1/s1
InChIKeyQERPANPRCUKTBP-JOCHJYFZSA-N
XLogP3.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 45159208
(6R)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234568
(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234567
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26147209
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26223405
(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 26215607
1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45160134
6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45165286
6-[(3-fluorophenyl)methoxy]-3-oxo-4-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 122540064
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
CID 122540090
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 26230512

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one (CID 26145530) is (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one is CC(C)CN1C[C@@H](OCc2cccc(F)c2)CN(C(=O)CCc2ccncc2)CC1=O.
What is the InChIKey of (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one?
The InChIKey is QERPANPRCUKTBP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-18(2)13-27-14-22(31-17-20-4-3-5-21(25)12-20)15-28(16-24(27)30)23(29)7-6-19-8-10-26-11-9-19/h3-5,8-12,18,22H,6-7,13-17H2,1-2H3/t22-/m1/s1.
What are the key properties of (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one?
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one has a molecular weight of 427.52 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26145530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).