methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate

C33H32FN3O5 — CID 155285006

IUPACmethyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCOc1cc(F)ccc1-n1c(C(C)C)c-2c2cc3c(cnn3C(=O)C(C)(C)C)cc21
InChIInChI=1S/C33H32FN3O5/c1-18(2)30-29-22-9-7-19(31(38)40-6)14-27(22)41-11-12-42-28-15-21(34)8-10-24(28)36(30)26-13-20-17-35-37(25(20)16-23(26)29)32(39)33(3,4)5/h7-10,13-18H,11-12H2,1-6H3
InChIKeyWVELYNJZOCWQJI-UHFFFAOYSA-N
MW569.63 g/mol
LogP7.15
Rot. Bonds2

About methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate

methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate (PubChem CID 155285006) has the molecular formula C33H32FN3O5 and a molecular weight of 569.63 g/mol. Its IUPAC name is methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate
PubChem CID155285006
Molecular FormulaC33H32FN3O5
Molecular Weight569.63 g/mol
Exact Mass569.23
IUPAC Namemethyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCOc1cc(F)ccc1-n1c(C(C)C)c-2c2cc3c(cnn3C(=O)C(C)(C)C)cc21
InChIInChI=1S/C33H32FN3O5/c1-18(2)30-29-22-9-7-19(31(38)40-6)14-27(22)41-11-12-42-28-15-21(34)8-10-24(28)36(30)26-13-20-17-35-37(25(20)16-23(26)29)32(39)33(3,4)5/h7-10,13-18H,11-12H2,1-6H3
InChIKeyWVELYNJZOCWQJI-UHFFFAOYSA-N
XLogP7.15
TPSA84.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.63
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate with MolForge

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Related Compounds

Ethyl 15-[4-(6-fluoronaphthalen-1-yl)oxybutan-2-yl]-3,4,19-trimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2,5,14,16(20),17-hexaene-14-carboxylate
CID 132161244
Ethyl 3-ethyl-15-[4-(6-fluoronaphthalen-1-yl)oxybutan-2-yl]-5,19-dimethyl-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,14,16(20),17-hexaene-14-carboxylate
CID 132161474
Ethyl 1-[4-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]butyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-6-methylindole-2-carboxylate
CID 146701106
Methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoate
CID 155284960
Ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(2-methoxy-2-methylpropyl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155284966
Methyl 4-[1-(2,2-dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoate
CID 155284990
Methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285012
4-[1-(2,2-Dimethylpropanoyl)-5-(4-fluoro-3-methylphenyl)-6-(methoxymethyl)pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285016
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methoxybenzoic acid
CID 155285025
Ethyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155285026
4-[1-(2,2-Dimethylpropanoyl)-5-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-hydroxybenzoic acid
CID 155285029
Methyl 4-[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]-3-(oxetan-3-yloxy)benzoate
CID 155285070

Frequently Asked Questions

What is the IUPAC name of methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate?
The IUPAC name of methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate (CID 155285006) is methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate.
What is the SMILES notation for methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate?
The canonical SMILES for methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate is COC(=O)c1ccc2c(c1)OCCOc1cc(F)ccc1-n1c(C(C)C)c-2c2cc3c(cnn3C(=O)C(C)(C)C)cc21.
What is the InChIKey of methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate?
The InChIKey is WVELYNJZOCWQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O5/c1-18(2)30-29-22-9-7-19(31(38)40-6)14-27(22)41-11-12-42-28-15-21(34)8-10-24(28)36(30)26-13-20-17-35-37(25(20)16-23(26)29)32(39)33(3,4)5/h7-10,13-18H,11-12H2,1-6H3.
What are the key properties of methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate?
methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate has a molecular weight of 569.63 g/mol, XLogP of 7.15, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 22-(2,2-dimethylpropanoyl)-5-fluoro-28-propan-2-yl-8,11-dioxa-1,22,23-triazahexacyclo[16.9.1.02,7.012,17.019,27.021,25]octacosa-2(7),3,5,12(17),13,15,18(28),19(27),20,23,25-undecaene-14-carboxylate is sourced from PubChem (CID 155285006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).