N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide

C29H30FN5O3 — CID 146482216

IUPACN-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn3c(C)nnc3n2c1
InChIInChI=1S/C29H30FN5O3/c1-7-31-27(36)19-12-24-23(15-34-18(4)32-33-28(34)35(24)14-19)22-13-20(29(5,6)37)8-9-25(22)38-26-16(2)10-21(30)11-17(26)3/h8-15,37H,7H2,1-6H3,(H,31,36)
InChIKeyJRZNNRAYYBPFSA-UHFFFAOYSA-N
MW515.59 g/mol
LogP5.48
Rot. Bonds6

About N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide

N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide (PubChem CID 146482216) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide
PubChem CID146482216
Molecular FormulaC29H30FN5O3
Molecular Weight515.59 g/mol
Exact Mass515.23
IUPAC NameN-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide
SMILESCCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn3c(C)nnc3n2c1
InChIInChI=1S/C29H30FN5O3/c1-7-31-27(36)19-12-24-23(15-34-18(4)32-33-28(34)35(24)14-19)22-13-20(29(5,6)37)8-9-25(22)38-26-16(2)10-21(30)11-17(26)3/h8-15,37H,7H2,1-6H3,(H,31,36)
InChIKeyJRZNNRAYYBPFSA-UHFFFAOYSA-N
XLogP5.48
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide with MolForge

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Related Compounds

N-(2,2-difluoropropyl)-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
CID 146482201
8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfonylethyl)-3,4,6,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene-11-carboxamide
CID 175012833
N-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxothieno[3,2-b]pyridine-2-carboxamide
CID 146575719
N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-5H-cyclopenta[b]pyridine-6-carboxamide
CID 162135456
1-ethyl-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxopyrrolo[2,3-c]pyridine-2-carboxylic acid
CID 167168507
7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-N-(2-methylsulfanylethyl)-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155140519
N-ethyl-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methyl-4-oxo-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 146575597
N-(1,3-difluoropropan-2-yl)-7-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 155140520
2-[3-tert-butyl-4-(4-fluoro-2,6-dimethylphenoxy)phenyl]propan-2-ol
CID 167107139
6-fluoro-1-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-3-methylquinolin-4-one
CID 146576688
N-[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]morpholine-4-carboxamide
CID 177382072
N-[4-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 168980278

Frequently Asked Questions

What is the IUPAC name of N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide?
The IUPAC name of N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide (CID 146482216) is N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide.
What is the SMILES notation for N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide?
The canonical SMILES for N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide is CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn3c(C)nnc3n2c1.
What is the InChIKey of N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide?
The InChIKey is JRZNNRAYYBPFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-7-31-27(36)19-12-24-23(15-34-18(4)32-33-28(34)35(24)14-19)22-13-20(29(5,6)37)8-9-25(22)38-26-16(2)10-21(30)11-17(26)3/h8-15,37H,7H2,1-6H3,(H,31,36).
What are the key properties of N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide?
N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-8-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-1,3,4,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-11-carboxamide is sourced from PubChem (CID 146482216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).