7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one

C18H17FN2OS — CID 165340998

IUPAC7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2cccc(F)c2)c2cc(CC)sc21
InChIInChI=1S/C18H17FN2OS/c1-3-8-21-16(22)11-20-17(12-6-5-7-13(19)9-12)15-10-14(4-2)23-18(15)21/h3,5-7,9-10H,1,4,8,11H2,2H3
InChIKeyQNOZVEQANDDRHF-UHFFFAOYSA-N
MW328.41 g/mol
LogP3.82
Rot. Bonds4

About 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one

7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 165340998) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID165340998
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESC=CCN1C(=O)CN=C(c2cccc(F)c2)c2cc(CC)sc21
InChIInChI=1S/C18H17FN2OS/c1-3-8-21-16(22)11-20-17(12-6-5-7-13(19)9-12)15-10-14(4-2)23-18(15)21/h3,5-7,9-10H,1,4,8,11H2,2H3
InChIKeyQNOZVEQANDDRHF-UHFFFAOYSA-N
XLogP3.82
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 165340998) is 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one is C=CCN1C(=O)CN=C(c2cccc(F)c2)c2cc(CC)sc21.
What is the InChIKey of 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is QNOZVEQANDDRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-3-8-21-16(22)11-20-17(12-6-5-7-13(19)9-12)15-10-14(4-2)23-18(15)21/h3,5-7,9-10H,1,4,8,11H2,2H3.
What are the key properties of 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 328.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(3-fluorophenyl)-1-prop-2-enyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 165340998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).