(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide

C23H24N4O3 — CID 45487644

IUPAC(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CCN3)oc2ccccc12
InChIInChI=1S/C23H24N4O3/c1-15-18-5-3-4-6-19(18)30-20(15)14-27(2)22(29)8-7-16-11-17-13-25-21(28)9-10-24-23(17)26-12-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,26)(H,25,28)/b8-7+
InChIKeyORLQRNJZLPRIRD-BQYQJAHWSA-N
MW404.47 g/mol
LogP3.24
Rot. Bonds4

About (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide

(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide (PubChem CID 45487644) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide
PubChem CID45487644
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CCN3)oc2ccccc12
InChIInChI=1S/C23H24N4O3/c1-15-18-5-3-4-6-19(18)30-20(15)14-27(2)22(29)8-7-16-11-17-13-25-21(28)9-10-24-23(17)26-12-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,26)(H,25,28)/b8-7+
InChIKeyORLQRNJZLPRIRD-BQYQJAHWSA-N
XLogP3.24
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide (CID 45487644) is (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CNC(=O)CCN3)oc2ccccc12.
What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide?
The InChIKey is ORLQRNJZLPRIRD-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-15-18-5-3-4-6-19(18)30-20(15)14-27(2)22(29)8-7-16-11-17-13-25-21(28)9-10-24-23(17)26-12-16/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,26)(H,25,28)/b8-7+.
What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide?
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide has a molecular weight of 404.47 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-oxo-2,3,5,6-tetrahydro-1H-pyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enamide is sourced from PubChem (CID 45487644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).