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

C23H24FN3O3S — CID 3170608

IUPAC5-(4-fluorophenyl)-1-(2-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C(CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCCC1)N1CCOCC1
InChIInChI=1S/C23H24FN3O3S/c24-16-7-5-15(6-8-16)22-21-17-3-1-2-4-18(17)31-23(21)27(19(28)13-25-22)14-20(29)26-9-11-30-12-10-26/h5-8H,1-4,9-14H2
InChIKeyPQNITUJREVUDTI-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.81
Rot. Bonds3

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

5-(4-fluorophenyl)-1-(2-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (PubChem CID 3170608) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(2-morpholin-4-yl-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-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
PubChem CID3170608
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Name5-(4-fluorophenyl)-1-(2-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
SMILESO=C(CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCCC1)N1CCOCC1
InChIInChI=1S/C23H24FN3O3S/c24-16-7-5-15(6-8-16)22-21-17-3-1-2-4-18(17)31-23(21)27(19(28)13-25-22)14-20(29)26-9-11-30-12-10-26/h5-8H,1-4,9-14H2
InChIKeyPQNITUJREVUDTI-UHFFFAOYSA-N
XLogP2.81
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)-1-(2-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one (CID 3170608) is 5-(4-fluorophenyl)-1-(2-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is O=C(CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc1c2CCCC1)N1CCOCC1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(2-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
The InChIKey is PQNITUJREVUDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c24-16-7-5-15(6-8-16)22-21-17-3-1-2-4-18(17)31-23(21)27(19(28)13-25-22)14-20(29)26-9-11-30-12-10-26/h5-8H,1-4,9-14H2.
What are the key properties of 5-(4-fluorophenyl)-1-(2-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one?
5-(4-fluorophenyl)-1-(2-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one has a molecular weight of 441.53 g/mol, XLogP of 2.81, 3 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-morpholin-4-yl-2-oxoethyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 3170608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).