6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one

C22H22FN3O4S — CID 122540013

IUPAC6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
SMILESCc1nc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccco3)CC2=O)cs1
InChIInChI=1S/C22H22FN3O4S/c1-15-24-17(14-31-15)9-25-10-18(30-13-16-5-2-3-6-19(16)23)11-26(12-21(25)27)22(28)20-7-4-8-29-20/h2-8,14,18H,9-13H2,1H3
InChIKeySTHTYMMRGLAYLG-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.25
Rot. Bonds6

About 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one

6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one (PubChem CID 122540013) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
PubChem CID122540013
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
SMILESCc1nc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccco3)CC2=O)cs1
InChIInChI=1S/C22H22FN3O4S/c1-15-24-17(14-31-15)9-25-10-18(30-13-16-5-2-3-6-19(16)23)11-26(12-21(25)27)22(28)20-7-4-8-29-20/h2-8,14,18H,9-13H2,1H3
InChIKeySTHTYMMRGLAYLG-UHFFFAOYSA-N
XLogP3.25
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 122540041
(6S)-4-(3-methylfuran-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26144470
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
CID 122540047
4-[2-(4-fluorophenyl)acetyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161671
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159566
6-[(3-methoxyphenyl)methoxy]-4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 45163221
(6S)-4-(3H-benzimidazole-5-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26146329
(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-2-one
CID 26136930
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4R)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900920
(6S)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[(2S,4S)-2-propan-2-yloxane-4-carbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 51900921
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one (CID 122540013) is 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one is Cc1nc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccco3)CC2=O)cs1.
What is the InChIKey of 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one?
The InChIKey is STHTYMMRGLAYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-15-24-17(14-31-15)9-25-10-18(30-13-16-5-2-3-6-19(16)23)11-26(12-21(25)27)22(28)20-7-4-8-29-20/h2-8,14,18H,9-13H2,1H3.
What are the key properties of 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one?
6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one has a molecular weight of 443.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 122540013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).