N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

C33H30FN3O4 — CID 10482708

IUPACN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2
InChIInChI=1S/C33H30FN3O4/c1-40-28-17-21-14-16-37(19-22(21)18-29(28)41-2)15-13-20-9-11-23(12-10-20)35-33(39)26-7-3-5-24-30(26)36-31-25(32(24)38)6-4-8-27(31)34/h3-12,17-18H,13-16,19H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyKHDBCPCFSRZFPT-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.69
Rot. Bonds7

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (PubChem CID 10482708) has the molecular formula C33H30FN3O4 and a molecular weight of 551.62 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
PubChem CID10482708
Molecular FormulaC33H30FN3O4
Molecular Weight551.62 g/mol
Exact Mass551.22
IUPAC NameN-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide
SMILESCOc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2
InChIInChI=1S/C33H30FN3O4/c1-40-28-17-21-14-16-37(19-22(21)18-29(28)41-2)15-13-20-9-11-23(12-10-20)35-33(39)26-7-3-5-24-30(26)36-31-25(32(24)38)6-4-8-27(31)34/h3-12,17-18H,13-16,19H2,1-2H3,(H,35,39)(H,36,38)
InChIKeyKHDBCPCFSRZFPT-UHFFFAOYSA-N
XLogP5.69
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide (CID 10482708) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide.
What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(F)c5[nH]c34)cc1)CC2.
What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
The InChIKey is KHDBCPCFSRZFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O4/c1-40-28-17-21-14-16-37(19-22(21)18-29(28)41-2)15-13-20-9-11-23(12-10-20)35-33(39)26-7-3-5-24-30(26)36-31-25(32(24)38)6-4-8-27(31)34/h3-12,17-18H,13-16,19H2,1-2H3,(H,35,39)(H,36,38).
What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide?
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide has a molecular weight of 551.62 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-fluoro-9-oxo-10H-acridine-4-carboxamide is sourced from PubChem (CID 10482708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).