8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide

C29H31F2N5O6S — CID 155561726

IUPAC8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide
SMILESCOc1ncc(-c2cc(OCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H31F2N5O6S/c1-18-22-12-19(14-25(28(22)34-17-33-18)42-11-7-5-3-4-6-8-27(37)35-38)20-13-24(29(41-2)32-16-20)36-43(39,40)26-10-9-21(30)15-23(26)31/h9-10,12-17,36,38H,3-8,11H2,1-2H3,(H,35,37)
InChIKeyWSPUWFLFRIFQSS-UHFFFAOYSA-N
MW615.66 g/mol
LogP5.31
Rot. Bonds14

About 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide

8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide (PubChem CID 155561726) has the molecular formula C29H31F2N5O6S and a molecular weight of 615.66 g/mol. Its IUPAC name is 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide.

Molecular Properties

Compound Name8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide
PubChem CID155561726
Molecular FormulaC29H31F2N5O6S
Molecular Weight615.66 g/mol
Exact Mass615.20
IUPAC Name8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide
SMILESCOc1ncc(-c2cc(OCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C29H31F2N5O6S/c1-18-22-12-19(14-25(28(22)34-17-33-18)42-11-7-5-3-4-6-8-27(37)35-38)20-13-24(29(41-2)32-16-20)36-43(39,40)26-10-9-21(30)15-23(26)31/h9-10,12-17,36,38H,3-8,11H2,1-2H3,(H,35,37)
InChIKeyWSPUWFLFRIFQSS-UHFFFAOYSA-N
XLogP5.31
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.66
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide?
The IUPAC name of 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide (CID 155561726) is 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide.
What is the SMILES notation for 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide?
The canonical SMILES for 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide is COc1ncc(-c2cc(OCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide?
The InChIKey is WSPUWFLFRIFQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O6S/c1-18-22-12-19(14-25(28(22)34-17-33-18)42-11-7-5-3-4-6-8-27(37)35-38)20-13-24(29(41-2)32-16-20)36-43(39,40)26-10-9-21(30)15-23(26)31/h9-10,12-17,36,38H,3-8,11H2,1-2H3,(H,35,37).
What are the key properties of 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide?
8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide has a molecular weight of 615.66 g/mol, XLogP of 5.31, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxy-N-hydroxyoctanamide is sourced from PubChem (CID 155561726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).