(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

C22H23N5O2 — CID 10342386

IUPAC(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CNCC(=O)N2
InChIInChI=1S/C22H23N5O2/c1-26(14-18-10-16-5-3-4-6-19(16)27(18)2)21(29)8-7-15-9-17-12-23-13-20(28)25-22(17)24-11-15/h3-11,23H,12-14H2,1-2H3,(H,24,25,28)/b8-7+
InChIKeyAADOHFJTSDFAAF-BQYQJAHWSA-N
MW389.46 g/mol
LogP2.29
Rot. Bonds4

About (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (PubChem CID 10342386) 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-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
PubChem CID10342386
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CNCC(=O)N2
InChIInChI=1S/C22H23N5O2/c1-26(14-18-10-16-5-3-4-6-19(16)27(18)2)21(29)8-7-15-9-17-12-23-13-20(28)25-22(17)24-11-15/h3-11,23H,12-14H2,1-2H3,(H,24,25,28)/b8-7+
InChIKeyAADOHFJTSDFAAF-BQYQJAHWSA-N
XLogP2.29
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 ≤ 52.29
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-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide with MolForge

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Related Compounds

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Aminopyridine 5
CID 6539892
Acetamido deriv. 12
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Acetamido deriv. 13
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Indole naphthyridinone 21
CID 6539896

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (CID 10342386) is (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CNCC(=O)N2.
What is the InChIKey of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
The InChIKey is AADOHFJTSDFAAF-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-26(14-18-10-16-5-3-4-6-19(16)27(18)2)21(29)8-7-15-9-17-12-23-13-20(28)25-22(17)24-11-15/h3-11,23H,12-14H2,1-2H3,(H,24,25,28)/b8-7+.
What are the key properties of (E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 2.29, 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-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 10342386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).