(4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one

C20H21FN6O — CID 95874630

IUPAC(4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one
SMILESO=C1C[C@@H](n2ccnc2-c2cc3n(n2)CCCNC3)CN1c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O/c21-14-2-4-15(5-3-14)26-13-17(11-19(26)28)25-9-7-23-20(25)18-10-16-12-22-6-1-8-27(16)24-18/h2-5,7,9-10,17,22H,1,6,8,11-13H2/t17-/m1/s1
InChIKeyITTAQWYWQIEBNW-QGZVFWFLSA-N
MW380.43 g/mol
LogP2.36
Rot. Bonds3

About (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one

(4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one (PubChem CID 95874630) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one
PubChem CID95874630
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name(4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one
SMILESO=C1C[C@@H](n2ccnc2-c2cc3n(n2)CCCNC3)CN1c1ccc(F)cc1
InChIInChI=1S/C20H21FN6O/c21-14-2-4-15(5-3-14)26-13-17(11-19(26)28)25-9-7-23-20(25)18-10-16-12-22-6-1-8-27(16)24-18/h2-5,7,9-10,17,22H,1,6,8,11-13H2/t17-/m1/s1
InChIKeyITTAQWYWQIEBNW-QGZVFWFLSA-N
XLogP2.36
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine;dihydrochloride
CID 154893410
2-[1-(1H-indol-5-yl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56883632
2-[1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95876020
2-[1-(2-methoxy-5-methylphenyl)imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70770666
1-(3-chlorophenyl)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]pyrrolidin-2-one
CID 154568444
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 70768659
5-methoxy-6-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 154894726
2-[1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95897586
N-methyl-5-[[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]methyl]furan-2-carboxamide
CID 56896868
2-[1-[3-(1H-imidazol-5-yl)phenyl]imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56918787
N,N-dimethyl-1-(2-methylphenyl)-2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]ethanamine;dihydrochloride
CID 154895189
2-methyl-5-[3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]phenyl]-1,3,4-thiadiazole
CID 70754023

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one (CID 95874630) is (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one is O=C1C[C@@H](n2ccnc2-c2cc3n(n2)CCCNC3)CN1c1ccc(F)cc1.
What is the InChIKey of (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one?
The InChIKey is ITTAQWYWQIEBNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21FN6O/c21-14-2-4-15(5-3-14)26-13-17(11-19(26)28)25-9-7-23-20(25)18-10-16-12-22-6-1-8-27(16)24-18/h2-5,7,9-10,17,22H,1,6,8,11-13H2/t17-/m1/s1.
What are the key properties of (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one?
(4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one has a molecular weight of 380.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-fluorophenyl)-4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)imidazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 95874630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).