N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide

C28H28FN3O5S — CID 3181991

IUPACN-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1cc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc(OC)c1OC
InChIInChI=1S/C28H28FN3O5S/c1-35-20-12-16(13-21(36-2)27(20)37-3)26-25-19-6-4-5-7-22(19)38-28(25)32(24(34)14-30-26)15-23(33)31-18-10-8-17(29)9-11-18/h8-13H,4-7,14-15H2,1-3H3,(H,31,33)
InChIKeyDCLFOSIXBCTORQ-UHFFFAOYSA-N
MW537.61 g/mol
LogP4.61
Rot. Bonds7

About N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide

N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide (PubChem CID 3181991) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
PubChem CID3181991
Molecular FormulaC28H28FN3O5S
Molecular Weight537.61 g/mol
Exact Mass537.17
IUPAC NameN-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1cc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc(OC)c1OC
InChIInChI=1S/C28H28FN3O5S/c1-35-20-12-16(13-21(36-2)27(20)37-3)26-25-19-6-4-5-7-22(19)38-28(25)32(24(34)14-30-26)15-23(33)31-18-10-8-17(29)9-11-18/h8-13H,4-7,14-15H2,1-3H3,(H,31,33)
InChIKeyDCLFOSIXBCTORQ-UHFFFAOYSA-N
XLogP4.61
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide (CID 3181991) is N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide is COc1cc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc4c(c32)CCCC4)cc(OC)c1OC.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
The InChIKey is DCLFOSIXBCTORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-35-20-12-16(13-21(36-2)27(20)37-3)26-25-19-6-4-5-7-22(19)38-28(25)32(24(34)14-30-26)15-23(33)31-18-10-8-17(29)9-11-18/h8-13H,4-7,14-15H2,1-3H3,(H,31,33).
What are the key properties of N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide has a molecular weight of 537.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-oxo-5-(3,4,5-trimethoxyphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-1-yl]acetamide is sourced from PubChem (CID 3181991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).