7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide

C24H21ClN4O4 — CID 156906416

About 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide

7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide (PubChem CID 156906416) has the molecular formula C24H21ClN4O4 and a molecular weight of 464.91 g/mol. Its IUPAC name is 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide
• PubChem CID: 156906416
• Molecular Formula: C24H21ClN4O4
• Molecular Weight: 464.91 g/mol
• Exact Mass: 464.13
• IUPAC Name: 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide
• SMILES: O=C1NCC(CN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)C(=O)N1
• InChI: InChI=1S/C24H21ClN4O4/c25-16-5-6-18-19(7-8-33-21(18)9-16)23(31)29(13-15-11-27-24(32)28-22(15)30)20-12-26-10-14-3-1-2-4-17(14)20/h1-6,9-10,12,15,19H,7-8,11,13H2,(H2,27,28,30,32)
• InChIKey: XQJSQRVQHOHQMJ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.91
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide?

The IUPAC name of 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide (CID 156906416) is 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide.

What is the SMILES notation for 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide?

The canonical SMILES for 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide is O=C1NCC(CN(C(=O)C2CCOc3cc(Cl)ccc32)c2cncc3ccccc23)C(=O)N1.

What is the InChIKey of 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide?

The InChIKey is XQJSQRVQHOHQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O4/c25-16-5-6-18-19(7-8-33-21(18)9-16)23(31)29(13-15-11-27-24(32)28-22(15)30)20-12-26-10-14-3-1-2-4-17(14)20/h1-6,9-10,12,15,19H,7-8,11,13H2,(H2,27,28,30,32).

What are the key properties of 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide?

7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide has a molecular weight of 464.91 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[(2,4-dioxo-1,3-diazinan-5-yl)methyl]-N-isoquinolin-4-yl-3,4-dihydro-2H-chromene-4-carboxamide is sourced from PubChem (CID 156906416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).