(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide

C24H26N4O4 — CID 146571768

IUPAC(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
SMILESCc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NC[C@](C)(CO)C(=O)N2
InChIInChI=1S/C24H26N4O4/c1-15-18(17-6-4-5-7-20(17)32-15)12-28(3)21(30)9-8-16-10-19-22(25-11-16)27-23(31)24(2,14-29)13-26-19/h4-11,26,29H,12-14H2,1-3H3,(H,25,27,31)/b9-8+/t24-/m1/s1
InChIKeySMCWGWXMVJWREL-HCXLOTKHSA-N
MW434.50 g/mol
LogP3.17
Rot. Bonds5

About (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide

(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide (PubChem CID 146571768) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
PubChem CID146571768
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
SMILESCc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NC[C@](C)(CO)C(=O)N2
InChIInChI=1S/C24H26N4O4/c1-15-18(17-6-4-5-7-20(17)32-15)12-28(3)21(30)9-8-16-10-19-22(25-11-16)27-23(31)24(2,14-29)13-26-19/h4-11,26,29H,12-14H2,1-3H3,(H,25,27,31)/b9-8+/t24-/m1/s1
InChIKeySMCWGWXMVJWREL-HCXLOTKHSA-N
XLogP3.17
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide with MolForge

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Related Compounds

3-(7-amino-7-methyl-8-oxo-6,9-dihydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 175869613
(E)-N-[(7-amino-2-methyl-1-benzofuran-3-yl)methyl]-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
CID 146571796
(E)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 10474590
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 165369537
(E)-N-methyl-3-[(7R)-7-(methylamino)-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 166542066
(E)-3-(2,2-dimethyl-3-oxo-1,4-dihydropyrido[2,3-b]pyrazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571771
(E)-N-[[7-(4-cyanophenoxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
CID 146571884
(E)-N-[[7-(1,3-benzodioxol-5-yloxy)-2-methyl-1-benzofuran-3-yl]methyl]-3-(3-hydroxy-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl)-N-methylprop-2-enamide
CID 146571752
3-(5-amino-7-oxo-8H-1,8-naphthyridin-3-yl)-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 91234982
N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]-3-(8-oxo-7-pyrrolidin-1-yl-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)prop-2-enamide
CID 175869610
3-[(3R)-3-amino-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 176732537
(E)-3-[7-[(3R)-3-hydroxypyrrolidin-1-yl]-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide
CID 171482263

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide (CID 146571768) is (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide is Cc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NC[C@](C)(CO)C(=O)N2.
What is the InChIKey of (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
The InChIKey is SMCWGWXMVJWREL-HCXLOTKHSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-18(17-6-4-5-7-20(17)32-15)12-28(3)21(30)9-8-16-10-19-22(25-11-16)27-23(31)24(2,14-29)13-26-19/h4-11,26,29H,12-14H2,1-3H3,(H,25,27,31)/b9-8+/t24-/m1/s1.
What are the key properties of (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide?
(E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide has a molecular weight of 434.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3R)-3-(hydroxymethyl)-3-methyl-4-oxo-2,5-dihydro-1H-pyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(2-methyl-1-benzofuran-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 146571768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).