N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide

C26H30FN5O3 — CID 118296323

IUPACN-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide
SMILESCN1C=C2C(=C(C3=CCC(CC(=O)N(C)CC(O)CO)NC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C26H30FN5O3/c1-31-12-21(16-3-5-18(28-10-16)9-24(35)32(2)11-19(34)14-33)26-22(13-31)20-8-17(27)7-15-4-6-23(25(15)20)29-30-26/h3-4,6-8,13,18-19,28,30,33-34H,5,9-12,14H2,1-2H3
InChIKeyVMGGWWZJIYHCOY-UHFFFAOYSA-N
MW479.56 g/mol
LogP1.19
Rot. Bonds6

About N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide

N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide (PubChem CID 118296323) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide
PubChem CID118296323
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC NameN-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide
SMILESCN1C=C2C(=C(C3=CCC(CC(=O)N(C)CC(O)CO)NC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C26H30FN5O3/c1-31-12-21(16-3-5-18(28-10-16)9-24(35)32(2)11-19(34)14-33)26-22(13-31)20-8-17(27)7-15-4-6-23(25(15)20)29-30-26/h3-4,6-8,13,18-19,28,30,33-34H,5,9-12,14H2,1-2H3
InChIKeyVMGGWWZJIYHCOY-UHFFFAOYSA-N
XLogP1.19
TPSA100.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide (CID 118296323) is N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide is CN1C=C2C(=C(C3=CCC(CC(=O)N(C)CC(O)CO)NC3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide?
The InChIKey is VMGGWWZJIYHCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-31-12-21(16-3-5-18(28-10-16)9-24(35)32(2)11-19(34)14-33)26-22(13-31)20-8-17(27)7-15-4-6-23(25(15)20)29-30-26/h3-4,6-8,13,18-19,28,30,33-34H,5,9-12,14H2,1-2H3.
What are the key properties of N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide?
N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide has a molecular weight of 479.56 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-[5-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-methylacetamide is sourced from PubChem (CID 118296323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).