N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

About N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide

N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (PubChem CID 66966864) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name	N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
PubChem CID	66966864
Molecular Formula	C22H23N5O2
Molecular Weight	389.46 g/mol
Exact Mass	389.19
IUPAC Name	N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
SMILES	CN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3ccc4cc[nH]c4c3)cc2C1
InChI	InChI=1S/C22H23N5O2/c1-26-13-18-9-15(11-24-22(18)25-20(28)14-26)4-6-21(29)27(2)12-16-3-5-17-7-8-23-19(17)10-16/h3-11,23H,12-14H2,1-2H3,(H,24,25,28)
InChIKey	JHHNOVHOSJMDNA-UHFFFAOYSA-N
XLogP	2.62
TPSA	81.33 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.46
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?

The IUPAC name of N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide (CID 66966864) is N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide.

What is the SMILES notation for N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?

The canonical SMILES for N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is CN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3ccc4cc[nH]c4c3)cc2C1.

What is the InChIKey of N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?

The InChIKey is JHHNOVHOSJMDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-26-13-18-9-15(11-24-22(18)25-20(28)14-26)4-6-21(29)27(2)12-16-3-5-17-7-8-23-19(17)10-16/h3-11,23H,12-14H2,1-2H3,(H,24,25,28).

What are the key properties of N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide?

N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-indol-6-ylmethyl)-N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide is sourced from PubChem (CID 66966864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).