4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

C29H16ClFN4O — CID 68716986

IUPAC4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(-c4cncc5ccccc45)cc3c12
InChIInChI=1S/C29H16ClFN4O/c30-22-6-3-7-23(31)25(22)28-34-26-18-9-8-15(21-14-32-13-16-4-1-2-5-17(16)21)12-20(18)24-19(27(26)35-28)10-11-33-29(24)36/h1-14H,(H,33,36)(H,34,35)
InChIKeyNLCJFLQRFZXWLR-UHFFFAOYSA-N
MW490.93 g/mol
LogP7.23
Rot. Bonds2

About 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (PubChem CID 68716986) has the molecular formula C29H16ClFN4O and a molecular weight of 490.93 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
PubChem CID68716986
Molecular FormulaC29H16ClFN4O
Molecular Weight490.93 g/mol
Exact Mass490.10
IUPAC Name4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(-c4cncc5ccccc45)cc3c12
InChIInChI=1S/C29H16ClFN4O/c30-22-6-3-7-23(31)25(22)28-34-26-18-9-8-15(21-14-32-13-16-4-1-2-5-17(16)21)12-20(18)24-19(27(26)35-28)10-11-33-29(24)36/h1-14H,(H,33,36)(H,34,35)
InChIKeyNLCJFLQRFZXWLR-UHFFFAOYSA-N
XLogP7.23
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.93
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (CID 68716986) is 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(-c4cncc5ccccc45)cc3c12.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The InChIKey is NLCJFLQRFZXWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16ClFN4O/c30-22-6-3-7-23(31)25(22)28-34-26-18-9-8-15(21-14-32-13-16-4-1-2-5-17(16)21)12-20(18)24-19(27(26)35-28)10-11-33-29(24)36/h1-14H,(H,33,36)(H,34,35).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one has a molecular weight of 490.93 g/mol, XLogP of 7.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-15-isoquinolin-4-yl-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 68716986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).