4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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

C27H19ClFN5O — CID 68713095

IUPAC4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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
SMILESCN(C)c1ccc(-c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4Cl)[nH]c32)cn1
InChIInChI=1S/C27H19ClFN5O/c1-34(2)21-9-7-15(13-31-21)14-6-8-16-18(12-14)22-17(10-11-30-27(22)35)25-24(16)32-26(33-25)23-19(28)4-3-5-20(23)29/h3-13H,1-2H3,(H,30,35)(H,32,33)
InChIKeyCLFYCKOVQNANDY-UHFFFAOYSA-N
MW483.93 g/mol
LogP6.15
Rot. Bonds3

About 4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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 68713095) has the molecular formula C27H19ClFN5O and a molecular weight of 483.93 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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 CID68713095
Molecular FormulaC27H19ClFN5O
Molecular Weight483.93 g/mol
Exact Mass483.13
IUPAC Name4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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
SMILESCN(C)c1ccc(-c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4Cl)[nH]c32)cn1
InChIInChI=1S/C27H19ClFN5O/c1-34(2)21-9-7-15(13-31-21)14-6-8-16-18(12-14)22-17(10-11-30-27(22)35)25-24(16)32-26(33-25)23-19(28)4-3-5-20(23)29/h3-13H,1-2H3,(H,30,35)(H,32,33)
InChIKeyCLFYCKOVQNANDY-UHFFFAOYSA-N
XLogP6.15
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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 68713095) is 4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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 CN(C)c1ccc(-c2ccc3c(c2)c2c(=O)[nH]ccc2c2nc(-c4c(F)cccc4Cl)[nH]c32)cn1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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 CLFYCKOVQNANDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5O/c1-34(2)21-9-7-15(13-31-21)14-6-8-16-18(12-14)22-17(10-11-30-27(22)35)25-24(16)32-26(33-25)23-19(28)4-3-5-20(23)29/h3-13H,1-2H3,(H,30,35)(H,32,33).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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 483.93 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-15-[6-(dimethylamino)-3-pyridinyl]-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 68713095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).