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

C22H23N5O2 — CID 23658015

IUPAC(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2
InChIInChI=1S/C22H23N5O2/c1-26(14-17-12-16-5-3-4-6-19(16)27(17)2)21(29)8-7-15-11-18-22(24-13-15)25-20(28)9-10-23-18/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,24,25,28)/b8-7+
InChIKeyXVCRSAAJAJMUPG-BQYQJAHWSA-N
MW389.46 g/mol
LogP3.00
Rot. Bonds4

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

(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide (PubChem CID 23658015) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (E)-N-methyl-N-[(1-methylindol-2-yl)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-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
PubChem CID23658015
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2
InChIInChI=1S/C22H23N5O2/c1-26(14-17-12-16-5-3-4-6-19(16)27(17)2)21(29)8-7-15-11-18-22(24-13-15)25-20(28)9-10-23-18/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,24,25,28)/b8-7+
InChIKeyXVCRSAAJAJMUPG-BQYQJAHWSA-N
XLogP3.00
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-methyl-N-[(1-methylindol-2-yl)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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Dipyridodiazepinone deriv. 42
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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(1-methylindol-2-yl)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-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide (CID 23658015) is (E)-N-methyl-N-[(1-methylindol-2-yl)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-methyl-N-[(1-methylindol-2-yl)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-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide is CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2.
What is the InChIKey of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?
The InChIKey is XVCRSAAJAJMUPG-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-26(14-17-12-16-5-3-4-6-19(16)27(17)2)21(29)8-7-15-11-18-22(24-13-15)25-20(28)9-10-23-18/h3-8,11-13,23H,9-10,14H2,1-2H3,(H,24,25,28)/b8-7+.
What are the key properties of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl)prop-2-enamide?
(E)-N-methyl-N-[(1-methylindol-2-yl)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 389.46 g/mol, XLogP of 3.00, 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-[(1-methylindol-2-yl)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 23658015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).