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

C19H23FN4O3 — CID 95553879

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nonc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C19H23FN4O3/c1-12(2)16-11-23(19(26)18-13(3)21-27-22-18)9-8-17(25)24(16)10-14-4-6-15(20)7-5-14/h4-7,12,16H,8-11H2,1-3H3/t16-/m1/s1
InChIKeyKEWBHYNDTVMEJH-MRXNPFEDSA-N
MW374.42 g/mol
LogP2.42
Rot. Bonds4

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

(3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95553879) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95553879
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nonc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C19H23FN4O3/c1-12(2)16-11-23(19(26)18-13(3)21-27-22-18)9-8-17(25)24(16)10-14-4-6-15(20)7-5-14/h4-7,12,16H,8-11H2,1-3H3/t16-/m1/s1
InChIKeyKEWBHYNDTVMEJH-MRXNPFEDSA-N
XLogP2.42
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[(2-fluorophenyl)methyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 16673635
N-(2-(2,4-difluorophenyl)-1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}ethyl)-N-methylpropanamide
CID 45182543
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45233671
7-(3,4-Difluorobenzyl)-2-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane
CID 45251888
1-(3,4-Difluorobenzyl)-5-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-azepanone
CID 45933254
6-(4-Fluorophenyl)-2-[[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 46958877
2-fluoro-N-(3-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-3-oxopropyl)benzamide
CID 46998929
4-(4-Fluorobenzyl)-3-isopropyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4-diazepan-5-one
CID 56874105
3-[2-(4-Fluorophenyl)ethyl]-1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperidine
CID 56875017
1-({[(4-Fluorophenyl)methyl]carbamoyl}methyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-YL)methyl]-6-oxopyridine-3-carboxamide
CID 92635555
1-(2,4-Difluorobenzyl)-5-{methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-2-azepanone
CID 118756519
N-[2-(2,4-difluorophenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methylcyclopropanecarboxamide
CID 126466310

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95553879) is (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is Cc1nonc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is KEWBHYNDTVMEJH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-12(2)16-11-23(19(26)18-13(3)21-27-22-18)9-8-17(25)24(16)10-14-4-6-15(20)7-5-14/h4-7,12,16H,8-11H2,1-3H3/t16-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 374.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95553879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).