5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

C26H25FN2O3S — CID 1173781

IUPAC5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1OC
InChIInChI=1S/C26H25FN2O3S/c1-31-20-12-9-17(13-21(20)32-2)25-24-19-5-3-4-6-22(19)33-26(24)29(23(30)14-28-25)15-16-7-10-18(27)11-8-16/h7-13H,3-6,14-15H2,1-2H3
InChIKeyPASREAROJFNXBJ-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.17
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one

5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 1173781) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID1173781
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC Name5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1OC
InChIInChI=1S/C26H25FN2O3S/c1-31-20-12-9-17(13-21(20)32-2)25-24-19-5-3-4-6-22(19)33-26(24)29(23(30)14-28-25)15-16-7-10-18(27)11-8-16/h7-13H,3-6,14-15H2,1-2H3
InChIKeyPASREAROJFNXBJ-UHFFFAOYSA-N
XLogP5.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[5-(2-methoxyphenyl)-2-oxo-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
CID 20956315
5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169715
5-(4-methylphenyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169696
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-(3-methylphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169730
methyl 2-(10-oxo-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl)acetate
CID 3742037
N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
CID 46344489
5-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1173764
5-(4-tert-butylphenyl)-1-(2-piperidin-1-ylethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 3187998
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170579
(2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylphenyl)-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92715306
1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 1173711
(2R)-1-[(3,4-dimethoxyphenyl)methyl]-2-[4-(dimethylamino)phenyl]-2,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 92715317

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 1173781) is 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is COc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is PASREAROJFNXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-31-20-12-9-17(13-21(20)32-2)25-24-19-5-3-4-6-22(19)33-26(24)29(23(30)14-28-25)15-16-7-10-18(27)11-8-16/h7-13H,3-6,14-15H2,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 464.56 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).