[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone

C23H26F3N7O2 — CID 166476327

IUPAC[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone
SMILESCc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1CCOCC1)C3
InChIInChI=1S/C23H26F3N7O2/c1-12(15-7-16(23(24,25)26)9-17(27)8-15)28-20-18-10-32(21(34)14-3-5-35-6-4-14)11-19(18)33-13(2)30-31-22(33)29-20/h7-9,12,14H,3-6,10-11,27H2,1-2H3,(H,28,29,31)
InChIKeySRTICPBQGTZTPV-UHFFFAOYSA-N
MW489.50 g/mol
LogP3.48
Rot. Bonds4

About [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone

[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone (PubChem CID 166476327) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone
PubChem CID166476327
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Name[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone
SMILESCc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1CCOCC1)C3
InChIInChI=1S/C23H26F3N7O2/c1-12(15-7-16(23(24,25)26)9-17(27)8-15)28-20-18-10-32(21(34)14-3-5-35-6-4-14)11-19(18)33-13(2)30-31-22(33)29-20/h7-9,12,14H,3-6,10-11,27H2,1-2H3,(H,28,29,31)
InChIKeySRTICPBQGTZTPV-UHFFFAOYSA-N
XLogP3.48
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone with MolForge

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Related Compounds

[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(3-methyloxetan-3-yl)methanone
CID 166476723
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(oxan-4-yl)methanone
CID 155687297
methyl (2S)-4-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-4-carbonyl]bicyclo[2.1.1]hexane-2-carboxylate
CID 166476601
[7-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-bicyclo[1.1.1]pentanyl)methanone
CID 166594758
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 155687163
1-[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-2-methylprop-2-en-1-one
CID 166476170
[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155686915
[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(1-methoxycyclopropyl)methanone
CID 166476646
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-chloro-6-(oxan-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 155687153
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-pyrazin-2-ylmethanone
CID 162763568
[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(8-oxa-1-azaspiro[4.5]decan-1-yl)methanone
CID 162762831
[7-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-12-propan-2-yl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-morpholin-4-ylmethanone
CID 166476672

Frequently Asked Questions

What is the IUPAC name of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone?
The IUPAC name of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone (CID 166476327) is [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone is Cc1nnc2nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c3c(n12)CN(C(=O)C1CCOCC1)C3.
What is the InChIKey of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone?
The InChIKey is SRTICPBQGTZTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-12(15-7-16(23(24,25)26)9-17(27)8-15)28-20-18-10-32(21(34)14-3-5-35-6-4-14)11-19(18)33-13(2)30-31-22(33)29-20/h7-9,12,14H,3-6,10-11,27H2,1-2H3,(H,28,29,31).
What are the key properties of [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone?
[7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone has a molecular weight of 489.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-12-methyl-1,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 166476327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).