N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide

C45H51FN8O4 — CID 177197527

About N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide

N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide (PubChem CID 177197527) has the molecular formula C45H51FN8O4 and a molecular weight of 786.95 g/mol. Its IUPAC name is N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide
• PubChem CID: 177197527
• Molecular Formula: C45H51FN8O4
• Molecular Weight: 786.95 g/mol
• Exact Mass: 786.40
• IUPAC Name: N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide
• SMILES: CCCN(CCCCc1ccc(N2CCC(=O)NC2=O)cc1)CCN(C)C(=O)Cc1ccc(Nc2cc3cc(-c4cnc5c(c4C)NCCO5)ccc3cn2)cc1F
• InChI: InChI=1S/C45H51FN8O4/c1-4-18-53(19-6-5-7-31-8-14-37(15-9-31)54-20-16-41(55)51-45(54)57)22-21-52(3)42(56)26-33-12-13-36(27-39(33)46)50-40-25-35-24-32(10-11-34(35)28-48-40)38-29-49-44-43(30(38)2)47-17-23-58-44/h8-15,24-25,27-29,47H,4-7,16-23,26H2,1-3H3,(H,48,50)(H,51,55,57)
• InChIKey: JDNHXZVIMFJXPB-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.95
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide?

The IUPAC name of N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide (CID 177197527) is N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide.

What is the SMILES notation for N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide?

The canonical SMILES for N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide is CCCN(CCCCc1ccc(N2CCC(=O)NC2=O)cc1)CCN(C)C(=O)Cc1ccc(Nc2cc3cc(-c4cnc5c(c4C)NCCO5)ccc3cn2)cc1F.

What is the InChIKey of N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide?

The InChIKey is JDNHXZVIMFJXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51FN8O4/c1-4-18-53(19-6-5-7-31-8-14-37(15-9-31)54-20-16-41(55)51-45(54)57)22-21-52(3)42(56)26-33-12-13-36(27-39(33)46)50-40-25-35-24-32(10-11-34(35)28-48-40)38-29-49-44-43(30(38)2)47-17-23-58-44/h8-15,24-25,27-29,47H,4-7,16-23,26H2,1-3H3,(H,48,50)(H,51,55,57).

What are the key properties of N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide?

N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 786.95 g/mol, XLogP of 7.47, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]butyl-propylamino]ethyl]-2-[2-fluoro-4-[[6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 177197527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).