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

C27H29F2N5O2 — CID 118296305

IUPAC2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide
SMILESCN1C=C2C(=C(C3=CCNC(CC(=O)N(C)C4CC(O)C4)C3)C1)NN=C1C=Cc3cc(F)c(F)c2c31
InChIInChI=1S/C27H29F2N5O2/c1-33-12-19(14-5-6-30-16(7-14)9-23(36)34(2)17-10-18(35)11-17)27-20(13-33)25-24-15(8-21(28)26(25)29)3-4-22(24)31-32-27/h3-5,8,13,16-18,30,32,35H,6-7,9-12H2,1-2H3
InChIKeySEAWYMOJTCKDNF-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.50
Rot. Bonds4

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

2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide (PubChem CID 118296305) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide
PubChem CID118296305
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide
SMILESCN1C=C2C(=C(C3=CCNC(CC(=O)N(C)C4CC(O)C4)C3)C1)NN=C1C=Cc3cc(F)c(F)c2c31
InChIInChI=1S/C27H29F2N5O2/c1-33-12-19(14-5-6-30-16(7-14)9-23(36)34(2)17-10-18(35)11-17)27-20(13-33)25-24-15(8-21(28)26(25)29)3-4-22(24)31-32-27/h3-5,8,13,16-18,30,32,35H,6-7,9-12H2,1-2H3
InChIKeySEAWYMOJTCKDNF-UHFFFAOYSA-N
XLogP2.50
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide?
The IUPAC name of 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide (CID 118296305) is 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide is CN1C=C2C(=C(C3=CCNC(CC(=O)N(C)C4CC(O)C4)C3)C1)NN=C1C=Cc3cc(F)c(F)c2c31.
What is the InChIKey of 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide?
The InChIKey is SEAWYMOJTCKDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-33-12-19(14-5-6-30-16(7-14)9-23(36)34(2)17-10-18(35)11-17)27-20(13-33)25-24-15(8-21(28)26(25)29)3-4-22(24)31-32-27/h3-5,8,13,16-18,30,32,35H,6-7,9-12H2,1-2H3.
What are the key properties of 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide?
2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide has a molecular weight of 493.56 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(15,16-difluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaen-6-yl)-1,2,3,6-tetrahydropyridin-2-yl]-N-(3-hydroxycyclobutyl)-N-methylacetamide is sourced from PubChem (CID 118296305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).