1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one

C29H40F2N4O3 — CID 143764065

IUPAC1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one
SMILESCC(C)=O.CCC(CC(C)(C)N)N(C)C(=O)NCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1
InChIInChI=1S/C16H26FN3O2.C10H8FN.C3H6O/c1-5-12(9-16(2,3)18)20(4)15(22)19-10-11-7-6-8-13(17)14(11)21;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-3(2)4/h6-8,12,21H,5,9-10,18H2,1-4H3,(H,19,22);2-6H,1H3;1-2H3
InChIKeyQVUSLVISOIRJLB-UHFFFAOYSA-N
MW530.66 g/mol
LogP5.86
Rot. Bonds6

About 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one

1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one (PubChem CID 143764065) has the molecular formula C29H40F2N4O3 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one.

Molecular Properties

Compound Name1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one
PubChem CID143764065
Molecular FormulaC29H40F2N4O3
Molecular Weight530.66 g/mol
Exact Mass530.31
IUPAC Name1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one
SMILESCC(C)=O.CCC(CC(C)(C)N)N(C)C(=O)NCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1
InChIInChI=1S/C16H26FN3O2.C10H8FN.C3H6O/c1-5-12(9-16(2,3)18)20(4)15(22)19-10-11-7-6-8-13(17)14(11)21;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-3(2)4/h6-8,12,21H,5,9-10,18H2,1-4H3,(H,19,22);2-6H,1H3;1-2H3
InChIKeyQVUSLVISOIRJLB-UHFFFAOYSA-N
XLogP5.86
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea
CID 143764066
N-[5-[[(Z)-2-cyano-1-(dimethylamino)ethenyl]amino]-2-[(3-fluoro-2-hydroxyphenyl)methylcarbamoyl-methylamino]pentyl]acetamide;6-fluoro-3-methylisoquinoline
CID 143763893
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methyl-1-[(3S)-6-oxoheptan-3-yl]urea
CID 143763798
2-ethyl-6-fluorophenol;ethyl propanoate;6-fluoro-3-methylisoquinoline;N-methyl-N-(1-prop-1-en-2-yloxyhexan-2-yl)acetamide;propan-2-one
CID 143763984
1-[(5R)-6-amino-5-hydroxyhexan-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;N-(6-fluoroisoquinolin-3-yl)acetamide;methane
CID 143763501
acetylene;ethane;2-ethyl-6-fluorophenol;6-fluoro-3-methylisoquinoline;methane;methanol;8-methoxy-5,7,7-trimethyloctan-2-one;propan-2-one
CID 143763773
[3-[(2-aminoacetyl)amino]-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
CID 91181437
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-4,4-difluoro-5-isocyanatopentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 140542279
3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-(6-iminohexan-3-yl)-1-methylurea
CID 143763631
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(phenylmethoxycarbonylamino)propyl]-(6-fluoroisoquinolin-3-yl)carbamic acid
CID 91544812
N-[(2-chloro-3-fluorophenyl)methyl]formamide;N-[(2R,4S)-2-(dimethylamino)-4-hydroxyhexyl]acetamide;ethane;6-fluoro-3-methylisoquinoline
CID 143763638

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one?
The IUPAC name of 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one (CID 143764065) is 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one.
What is the SMILES notation for 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one?
The canonical SMILES for 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one is CC(C)=O.CCC(CC(C)(C)N)N(C)C(=O)NCc1cccc(F)c1O.Cc1cc2cc(F)ccc2cn1.
What is the InChIKey of 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one?
The InChIKey is QVUSLVISOIRJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2.C10H8FN.C3H6O/c1-5-12(9-16(2,3)18)20(4)15(22)19-10-11-7-6-8-13(17)14(11)21;1-7-4-9-5-10(11)3-2-8(9)6-12-7;1-3(2)4/h6-8,12,21H,5,9-10,18H2,1-4H3,(H,19,22);2-6H,1H3;1-2H3.
What are the key properties of 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one?
1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one has a molecular weight of 530.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-5-methylhexan-3-yl)-3-[(3-fluoro-2-hydroxyphenyl)methyl]-1-methylurea;6-fluoro-3-methylisoquinoline;propan-2-one is sourced from PubChem (CID 143764065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).