2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide

C26H30FN5O3 — CID 118274260

IUPAC2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
SMILESCN1C=C2C(=C(C3=CCN(CC(=O)N(CCO)CCO)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C26H30FN5O3/c1-30-14-21(17-4-6-31(7-5-17)16-24(35)32(8-10-33)9-11-34)26-22(15-30)20-13-19(27)12-18-2-3-23(25(18)20)28-29-26/h2-4,12-13,15,29,33-34H,5-11,14,16H2,1H3
InChIKeyPSYJTZFKROHELD-UHFFFAOYSA-N
MW479.56 g/mol
LogP1.15
Rot. Bonds7

About 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide

2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide (PubChem CID 118274260) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
PubChem CID118274260
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide
SMILESCN1C=C2C(=C(C3=CCN(CC(=O)N(CCO)CCO)CC3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C26H30FN5O3/c1-30-14-21(17-4-6-31(7-5-17)16-24(35)32(8-10-33)9-11-34)26-22(15-30)20-13-19(27)12-18-2-3-23(25(18)20)28-29-26/h2-4,12-13,15,29,33-34H,5-11,14,16H2,1H3
InChIKeyPSYJTZFKROHELD-UHFFFAOYSA-N
XLogP1.15
TPSA91.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide (CID 118274260) is 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide is CN1C=C2C(=C(C3=CCN(CC(=O)N(CCO)CCO)CC3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?
The InChIKey is PSYJTZFKROHELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-30-14-21(17-4-6-31(7-5-17)16-24(35)32(8-10-33)9-11-34)26-22(15-30)20-13-19(27)12-18-2-3-23(25(18)20)28-29-26/h2-4,12-13,15,29,33-34H,5-11,14,16H2,1H3.
What are the key properties of 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide?
2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide has a molecular weight of 479.56 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(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)-3,6-dihydro-2H-pyridin-1-yl]-N,N-bis(2-hydroxyethyl)acetamide is sourced from PubChem (CID 118274260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).