(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide

C22H21FN4O2S — CID 23658016

IUPAC(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2ccc(F)cc12
InChIInChI=1S/C22H21FN4O2S/c1-13-16-10-15(23)4-5-18(16)30-19(13)12-27(2)21(29)6-3-14-9-17-22(25-11-14)26-20(28)7-8-24-17/h3-6,9-11,24H,7-8,12H2,1-2H3,(H,25,26,28)/b6-3+
InChIKeySBKBOJWLKBSMKT-ZZXKWVIFSA-N
MW424.50 g/mol
LogP4.17
Rot. Bonds4

About (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide

(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide (PubChem CID 23658016) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
PubChem CID23658016
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2ccc(F)cc12
InChIInChI=1S/C22H21FN4O2S/c1-13-16-10-15(23)4-5-18(16)30-19(13)12-27(2)21(29)6-3-14-9-17-22(25-11-14)26-20(28)7-8-24-17/h3-6,9-11,24H,7-8,12H2,1-2H3,(H,25,26,28)/b6-3+
InChIKeySBKBOJWLKBSMKT-ZZXKWVIFSA-N
XLogP4.17
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide (CID 23658016) is (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)NCCC(=O)N3)sc2ccc(F)cc12.
What is the InChIKey of (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?
The InChIKey is SBKBOJWLKBSMKT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-13-16-10-15(23)4-5-18(16)30-19(13)12-27(2)21(29)6-3-14-9-17-22(25-11-14)26-20(28)7-8-24-17/h3-6,9-11,24H,7-8,12H2,1-2H3,(H,25,26,28)/b6-3+.
What are the key properties of (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?
(E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide has a molecular weight of 424.50 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methyl-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide is sourced from PubChem (CID 23658016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).