N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide

C26H30FN5O3 — CID 138559127

IUPACN-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1ncc(-c2cc(F)c3cnc(NC(=O)C4CCC(C(=O)N5CCN(C)CC5)CC4)cc3c2)o1
InChIInChI=1S/C26H30FN5O3/c1-16-28-15-23(35-16)20-11-19-13-24(29-14-21(19)22(27)12-20)30-25(33)17-3-5-18(6-4-17)26(34)32-9-7-31(2)8-10-32/h11-15,17-18H,3-10H2,1-2H3,(H,29,30,33)
InChIKeyWMCRJHVLYANBAC-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.86
Rot. Bonds4

About N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide

N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide (PubChem CID 138559127) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
PubChem CID138559127
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC NameN-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
SMILESCc1ncc(-c2cc(F)c3cnc(NC(=O)C4CCC(C(=O)N5CCN(C)CC5)CC4)cc3c2)o1
InChIInChI=1S/C26H30FN5O3/c1-16-28-15-23(35-16)20-11-19-13-24(29-14-21(19)22(27)12-20)30-25(33)17-3-5-18(6-4-17)26(34)32-9-7-31(2)8-10-32/h11-15,17-18H,3-10H2,1-2H3,(H,29,30,33)
InChIKeyWMCRJHVLYANBAC-UHFFFAOYSA-N
XLogP3.86
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[8-methyl-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-morpholin-4-ylcyclohexane-1-carboxamide
CID 138579956
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559188
4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide
CID 138587578
4-(4-methylpiperazine-1-carbonyl)-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide
CID 109147427
N-[3-(2-methyl-1,3-oxazol-5-yl)-1,7-naphthyridin-6-yl]-4-[methyl(oxetan-3-yl)amino]cyclohexane-1-carboxamide
CID 138605012
N-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-2-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]acetamide
CID 142575544
4-(1,3-difluoropropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]cyclohexane-1-carboxamide
CID 138587043
4-(2-methoxyethylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559234
N-[3-(2-methyl-1,3-oxazol-4-yl)-1,7-naphthyridin-6-yl]-4-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 138588117
4-(1,1,1,3,3,3-hexadeuteriopropan-2-ylamino)-N-[6-(2-methyl-1,3-oxazol-5-yl)-2,7-naphthyridin-3-yl]cyclohexane-1-carboxamide
CID 138587469
N-(2,5-dichlorophenyl)-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147476
N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-morpholin-4-ylpiperidine-1-carboxamide
CID 138559178

Frequently Asked Questions

What is the IUPAC name of N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide (CID 138559127) is N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide is Cc1ncc(-c2cc(F)c3cnc(NC(=O)C4CCC(C(=O)N5CCN(C)CC5)CC4)cc3c2)o1.
What is the InChIKey of N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
The InChIKey is WMCRJHVLYANBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-16-28-15-23(35-16)20-11-19-13-24(29-14-21(19)22(27)12-20)30-25(33)17-3-5-18(6-4-17)26(34)32-9-7-31(2)8-10-32/h11-15,17-18H,3-10H2,1-2H3,(H,29,30,33).
What are the key properties of N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide?
N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide has a molecular weight of 479.56 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-fluoro-6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 138559127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).