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

C26H23FN2O3S — CID 1169735

IUPAC5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc2c3CCCC2)cc1
InChIInChI=1S/C26H23FN2O3S/c1-32-19-12-8-16(9-13-19)21(30)15-29-23(31)14-28-25(17-6-10-18(27)11-7-17)24-20-4-2-3-5-22(20)33-26(24)29/h6-13H,2-5,14-15H2,1H3
InChIKeyNNRWDSZGOIWPKI-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.84
Rot. Bonds5

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

5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 1169735) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID1169735
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc2c3CCCC2)cc1
InChIInChI=1S/C26H23FN2O3S/c1-32-19-12-8-16(9-13-19)21(30)15-29-23(31)14-28-25(17-6-10-18(27)11-7-17)24-20-4-2-3-5-22(20)33-26(24)29/h6-13H,2-5,14-15H2,1H3
InChIKeyNNRWDSZGOIWPKI-UHFFFAOYSA-N
XLogP4.84
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 1169735) is 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is COc1ccc(C(=O)CN2C(=O)CN=C(c3ccc(F)cc3)c3c2sc2c3CCCC2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is NNRWDSZGOIWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c1-32-19-12-8-16(9-13-19)21(30)15-29-23(31)14-28-25(17-6-10-18(27)11-7-17)24-20-4-2-3-5-22(20)33-26(24)29/h6-13H,2-5,14-15H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 462.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1169735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).