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

C21H27FN4O3 — CID 26226027

IUPAC(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2ccccc2F)CN(C(=O)c2ccnn2C)CC1=O
InChIInChI=1S/C21H27FN4O3/c1-15(2)10-25-11-17(29-14-16-6-4-5-7-18(16)22)12-26(13-20(25)27)21(28)19-8-9-23-24(19)3/h4-9,15,17H,10-14H2,1-3H3/t17-/m1/s1
InChIKeyANQVXVNYBPJYEY-QGZVFWFLSA-N
MW402.47 g/mol
LogP2.09
Rot. Bonds6

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

(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 26226027) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
PubChem CID26226027
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
SMILESCC(C)CN1C[C@@H](OCc2ccccc2F)CN(C(=O)c2ccnn2C)CC1=O
InChIInChI=1S/C21H27FN4O3/c1-15(2)10-25-11-17(29-14-16-6-4-5-7-18(16)22)12-26(13-20(25)27)21(28)19-8-9-23-24(19)3/h4-9,15,17H,10-14H2,1-3H3/t17-/m1/s1
InChIKeyANQVXVNYBPJYEY-QGZVFWFLSA-N
XLogP2.09
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45160308
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159566
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45162951
N-[2-[6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 45160202
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
CID 45162751
N-[(2R)-1-[(6R)-6-[(2-fluorophenyl)methoxy]-4-(2-methylpropyl)-3-oxo-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 26138206
4-[3-(2-ethylimidazol-1-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164989
(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26147416
4-[(1,5-dimethylpyrazol-4-yl)methyl]-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164137
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
CID 122540047
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one (CID 26226027) is (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one is CC(C)CN1C[C@@H](OCc2ccccc2F)CN(C(=O)c2ccnn2C)CC1=O.
What is the InChIKey of (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is ANQVXVNYBPJYEY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-15(2)10-25-11-17(29-14-16-6-4-5-7-18(16)22)12-26(13-20(25)27)21(28)19-8-9-23-24(19)3/h4-9,15,17H,10-14H2,1-3H3/t17-/m1/s1.
What are the key properties of (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one?
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 402.47 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26226027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).