[(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol

C21H21FN4O — CID 118274134

IUPAC[(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol
SMILESCN1C=C2C(=C(C3=CCN[C@@H](CO)C3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C21H21FN4O/c1-26-9-17(12-4-5-23-15(7-12)11-27)21-18(10-26)16-8-14(22)6-13-2-3-19(20(13)16)24-25-21/h2-4,6,8,10,15,23,25,27H,5,7,9,11H2,1H3/t15-/m1/s1
InChIKeyXRUXHRSGQZASFX-OAHLLOKOSA-N
MW364.42 g/mol
LogP1.98
Rot. Bonds2

About [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol

[(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol (PubChem CID 118274134) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol
PubChem CID118274134
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name[(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol
SMILESCN1C=C2C(=C(C3=CCN[C@@H](CO)C3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C21H21FN4O/c1-26-9-17(12-4-5-23-15(7-12)11-27)21-18(10-26)16-8-14(22)6-13-2-3-19(20(13)16)24-25-21/h2-4,6,8,10,15,23,25,27H,5,7,9,11H2,1H3/t15-/m1/s1
InChIKeyXRUXHRSGQZASFX-OAHLLOKOSA-N
XLogP1.98
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol with MolForge

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Related Compounds

(2S)-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)cyclohex-3-en-1-yl]amino]-3-hydroxypropanoic acid
CID 118274102
1,10-difluoro-7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulene
CID 118274132
Ethyl 15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene-5-carboxylate
CID 118274136
(5R)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274138
(2S)-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)cyclohex-3-en-1-yl]amino]-3-methylbutanoic acid
CID 118274147
(2S)-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)cyclohex-3-en-1-yl]amino]propanoic acid
CID 118274168
(5S)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274181
15-fluoro-4-methyl-6-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274191
(2S)-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)cyclohex-3-en-1-yl]amino]-3,3-dimethylbutanoic acid
CID 118274224
6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-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-heptaene
CID 118274257
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
[(6R)-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)-1,2,3,6-tetrahydropyridin-6-yl]methanol
CID 118274284

Frequently Asked Questions

What is the IUPAC name of [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol?
The IUPAC name of [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol (CID 118274134) is [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol.
What is the SMILES notation for [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol?
The canonical SMILES for [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol is CN1C=C2C(=C(C3=CCN[C@@H](CO)C3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol?
The InChIKey is XRUXHRSGQZASFX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21FN4O/c1-26-9-17(12-4-5-23-15(7-12)11-27)21-18(10-26)16-8-14(22)6-13-2-3-19(20(13)16)24-25-21/h2-4,6,8,10,15,23,25,27H,5,7,9,11H2,1H3/t15-/m1/s1.
What are the key properties of [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol?
[(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol has a molecular weight of 364.42 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-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)-1,2,3,6-tetrahydropyridin-2-yl]methanol is sourced from PubChem (CID 118274134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).