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

C24H24N4O2 — CID 66967299

IUPACN-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
SMILESCN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3cccc4ccccc34)cc2C1
InChIInChI=1S/C24H24N4O2/c1-27-14-20-12-17(13-25-24(20)26-22(29)16-27)10-11-23(30)28(2)15-19-8-5-7-18-6-3-4-9-21(18)19/h3-13H,14-16H2,1-2H3,(H,25,26,29)
InChIKeyBQVAGNPLVCCEKT-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.29
Rot. Bonds4

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

N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide (PubChem CID 66967299) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
PubChem CID66967299
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC NameN-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
SMILESCN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3cccc4ccccc34)cc2C1
InChIInChI=1S/C24H24N4O2/c1-27-14-20-12-17(13-25-24(20)26-22(29)16-27)10-11-23(30)28(2)15-19-8-5-7-18-6-3-4-9-21(18)19/h3-13H,14-16H2,1-2H3,(H,25,26,29)
InChIKeyBQVAGNPLVCCEKT-UHFFFAOYSA-N
XLogP3.29
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The IUPAC name of N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide (CID 66967299) is N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide.
What is the SMILES notation for N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The canonical SMILES for N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide is CN1CC(=O)Nc2ncc(C=CC(=O)N(C)Cc3cccc4ccccc34)cc2C1.
What is the InChIKey of N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide?
The InChIKey is BQVAGNPLVCCEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-27-14-20-12-17(13-25-24(20)26-22(29)16-27)10-11-23(30)28(2)15-19-8-5-7-18-6-3-4-9-21(18)19/h3-13H,14-16H2,1-2H3,(H,25,26,29).
What are the key properties of N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide?
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide has a molecular weight of 400.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide is sourced from PubChem (CID 66967299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).