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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide

C29H34FN5O2 — CID 118274144

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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide
SMILESCN1C=C2C(=C(C3=CCN(CC(=O)N(C)C4CC(O)C4)CC3(C)C)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C29H34FN5O2/c1-29(2)16-35(15-26(37)34(4)19-11-20(36)12-19)8-7-24(29)23-14-33(3)13-22-21-10-18(30)9-17-5-6-25(27(17)21)31-32-28(22)23/h5-7,9-10,13,19-20,32,36H,8,11-12,14-16H2,1-4H3
InChIKeyIWAAFVDWDQFMRY-UHFFFAOYSA-N
MW503.62 g/mol
LogP2.95
Rot. Bonds4

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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide

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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide (PubChem CID 118274144) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide.

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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide
PubChem CID118274144
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide
SMILESCN1C=C2C(=C(C3=CCN(CC(=O)N(C)C4CC(O)C4)CC3(C)C)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C29H34FN5O2/c1-29(2)16-35(15-26(37)34(4)19-11-20(36)12-19)8-7-24(29)23-14-33(3)13-22-21-10-18(30)9-17-5-6-25(27(17)21)31-32-28(22)23/h5-7,9-10,13,19-20,32,36H,8,11-12,14-16H2,1-4H3
InChIKeyIWAAFVDWDQFMRY-UHFFFAOYSA-N
XLogP2.95
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide 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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide?
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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide (CID 118274144) 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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide.
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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide?
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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide is CN1C=C2C(=C(C3=CCN(CC(=O)N(C)C4CC(O)C4)CC3(C)C)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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide?
The InChIKey is IWAAFVDWDQFMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-29(2)16-35(15-26(37)34(4)19-11-20(36)12-19)8-7-24(29)23-14-33(3)13-22-21-10-18(30)9-17-5-6-25(27(17)21)31-32-28(22)23/h5-7,9-10,13,19-20,32,36H,8,11-12,14-16H2,1-4H3.
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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide?
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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide has a molecular weight of 503.62 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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)-3,3-dimethyl-2,6-dihydropyridin-1-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide is sourced from PubChem (CID 118274144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).