(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C21H29FN4O — CID 95552861

IUPAC(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1c(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cnn1C
InChIInChI=1S/C21H29FN4O/c1-15(2)20-14-25(13-18-11-23-24(4)16(18)3)10-9-21(27)26(20)12-17-5-7-19(22)8-6-17/h5-8,11,15,20H,9-10,12-14H2,1-4H3/t20-/m1/s1
InChIKeyHGHQZKWWLMORPJ-HXUWFJFHSA-N
MW372.49 g/mol
LogP3.13
Rot. Bonds5

About (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95552861) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95552861
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1c(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cnn1C
InChIInChI=1S/C21H29FN4O/c1-15(2)20-14-25(13-18-11-23-24(4)16(18)3)10-9-21(27)26(20)12-17-5-7-19(22)8-6-17/h5-8,11,15,20H,9-10,12-14H2,1-4H3/t20-/m1/s1
InChIKeyHGHQZKWWLMORPJ-HXUWFJFHSA-N
XLogP3.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorophenyl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56875684
4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56866991
(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95558752
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
4-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56862645
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56869849
(3R)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550050
(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95551332
(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370
4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56871277
(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95476993

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95552861) is (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1c(CN2CCC(=O)N(Cc3ccc(F)cc3)[C@@H](C(C)C)C2)cnn1C.
What is the InChIKey of (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is HGHQZKWWLMORPJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-15(2)20-14-25(13-18-11-23-24(4)16(18)3)10-9-21(27)26(20)12-17-5-7-19(22)8-6-17/h5-8,11,15,20H,9-10,12-14H2,1-4H3/t20-/m1/s1.
What are the key properties of (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 372.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95552861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).