N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide

C35H34FN5O6 — CID 90643913

IUPACN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide
SMILESCN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc4oc(=O)[nH]c34)CC2)c1
InChIInChI=1S/C35H34FN5O6/c1-41(2)19-21-15-25(42)13-14-27(21)20-5-3-6-26(16-20)46-34-29(17-22(36)18-37-34)33(44)39-24-11-9-23(10-12-24)38-32(43)28-7-4-8-30-31(28)40-35(45)47-30/h3-8,13-18,23-24,42H,9-12,19H2,1-2H3,(H,38,43)(H,39,44)(H,40,45)
InChIKeyQIVXQKWRWRFHQT-UHFFFAOYSA-N
MW639.68 g/mol
LogP5.35
Rot. Bonds9

About N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide

N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide (PubChem CID 90643913) has the molecular formula C35H34FN5O6 and a molecular weight of 639.68 g/mol. Its IUPAC name is N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide
PubChem CID90643913
Molecular FormulaC35H34FN5O6
Molecular Weight639.68 g/mol
Exact Mass639.25
IUPAC NameN-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide
SMILESCN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc4oc(=O)[nH]c34)CC2)c1
InChIInChI=1S/C35H34FN5O6/c1-41(2)19-21-15-25(42)13-14-27(21)20-5-3-6-26(16-20)46-34-29(17-22(36)18-37-34)33(44)39-24-11-9-23(10-12-24)38-32(43)28-7-4-8-30-31(28)40-35(45)47-30/h3-8,13-18,23-24,42H,9-12,19H2,1-2H3,(H,38,43)(H,39,44)(H,40,45)
InChIKeyQIVXQKWRWRFHQT-UHFFFAOYSA-N
XLogP5.35
TPSA149.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide?
The IUPAC name of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide (CID 90643913) is N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide is CN(C)Cc1cc(O)ccc1-c1cccc(Oc2ncc(F)cc2C(=O)NC2CCC(NC(=O)c3cccc4oc(=O)[nH]c34)CC2)c1.
What is the InChIKey of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide?
The InChIKey is QIVXQKWRWRFHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O6/c1-41(2)19-21-15-25(42)13-14-27(21)20-5-3-6-26(16-20)46-34-29(17-22(36)18-37-34)33(44)39-24-11-9-23(10-12-24)38-32(43)28-7-4-8-30-31(28)40-35(45)47-30/h3-8,13-18,23-24,42H,9-12,19H2,1-2H3,(H,38,43)(H,39,44)(H,40,45).
What are the key properties of N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide?
N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide has a molecular weight of 639.68 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[2-[(dimethylamino)methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-2-oxo-3H-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 90643913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).