(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one

C21H21FN2O2 — CID 95283420

IUPAC(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CCN1
InChIInChI=1S/C21H21FN2O2/c22-16-8-6-14(7-9-16)17-12-18(17)21(26)24-11-10-23-20(25)13-19(24)15-4-2-1-3-5-15/h1-9,17-19H,10-13H2,(H,23,25)/t17-,18-,19-/m1/s1
InChIKeyGIJVRLHKEABYTG-GUDVDZBRSA-N
MW352.41 g/mol
LogP3.02
Rot. Bonds3

About (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one

(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 95283420) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID95283420
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CCN1
InChIInChI=1S/C21H21FN2O2/c22-16-8-6-14(7-9-16)17-12-18(17)21(26)24-11-10-23-20(25)13-19(24)15-4-2-1-3-5-15/h1-9,17-19H,10-13H2,(H,23,25)/t17-,18-,19-/m1/s1
InChIKeyGIJVRLHKEABYTG-GUDVDZBRSA-N
XLogP3.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(4-fluorophenyl)cyclopropyl]-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120730770
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 120623924
[2-(3-bromophenyl)pyrrolidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 55889204
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
(2-methylpiperazin-1-yl)-(2-phenylcyclopropyl)methanone
CID 81478367
1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 126801090
(2R)-1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370609
1-[2-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119355577
(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538
(7R)-1-[(2S)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195535
1-(morpholine-2-carbonyl)-7-phenyl-1,4-diazepan-5-one;hydrochloride
CID 119736164
(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
CID 95141444

Frequently Asked Questions

What is the IUPAC name of (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one (CID 95283420) is (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one is O=C1C[C@H](c2ccccc2)N(C(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CCN1.
What is the InChIKey of (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is GIJVRLHKEABYTG-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-16-8-6-14(7-9-16)17-12-18(17)21(26)24-11-10-23-20(25)13-19(24)15-4-2-1-3-5-15/h1-9,17-19H,10-13H2,(H,23,25)/t17-,18-,19-/m1/s1.
What are the key properties of (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one?
(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 352.41 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 95283420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).