(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

C27H33FN4O4 — CID 26147416

IUPAC(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CC(=O)N(CC(C)C)C[C@H](OCc3ccccc3F)C2)cc1N1CCNC1=O
InChIInChI=1S/C27H33FN4O4/c1-18(2)13-30-14-22(36-17-21-6-4-5-7-23(21)28)15-31(16-25(30)33)26(34)20-9-8-19(3)24(12-20)32-11-10-29-27(32)35/h4-9,12,18,22H,10-11,13-17H2,1-3H3,(H,29,35)/t22-/m0/s1
InChIKeyHCJRDNNBTMNTPZ-QFIPXVFZSA-N
MW496.58 g/mol
LogP3.19
Rot. Bonds7

About (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one

(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one (PubChem CID 26147416) has the molecular formula C27H33FN4O4 and a molecular weight of 496.58 g/mol. Its IUPAC name is (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
PubChem CID26147416
Molecular FormulaC27H33FN4O4
Molecular Weight496.58 g/mol
Exact Mass496.25
IUPAC Name(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CC(=O)N(CC(C)C)C[C@H](OCc3ccccc3F)C2)cc1N1CCNC1=O
InChIInChI=1S/C27H33FN4O4/c1-18(2)13-30-14-22(36-17-21-6-4-5-7-23(21)28)15-31(16-25(30)33)26(34)20-9-8-19(3)24(12-20)32-11-10-29-27(32)35/h4-9,12,18,22H,10-11,13-17H2,1-3H3,(H,29,35)/t22-/m0/s1
InChIKeyHCJRDNNBTMNTPZ-QFIPXVFZSA-N
XLogP3.19
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45162951
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45160308
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
1-[5-[(3R)-3-methoxypiperidine-1-carbonyl]-2-methylphenyl]imidazolidin-2-one
CID 97141117
1-[5-(3-methoxypiperidine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
CID 70761074
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
1-[5-(3-amino-4-phenylpyrrolidine-1-carbonyl)-2-methylphenyl]imidazolidin-2-one
CID 156606116

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one (CID 26147416) is (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one is Cc1ccc(C(=O)N2CC(=O)N(CC(C)C)C[C@H](OCc3ccccc3F)C2)cc1N1CCNC1=O.
What is the InChIKey of (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one?
The InChIKey is HCJRDNNBTMNTPZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33FN4O4/c1-18(2)13-30-14-22(36-17-21-6-4-5-7-23(21)28)15-31(16-25(30)33)26(34)20-9-8-19(3)24(12-20)32-11-10-29-27(32)35/h4-9,12,18,22H,10-11,13-17H2,1-3H3,(H,29,35)/t22-/m0/s1.
What are the key properties of (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one?
(6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one has a molecular weight of 496.58 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2-fluorophenyl)methoxy]-4-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1-(2-methylpropyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26147416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).