(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

C29H26F8N6O3 — CID 177333680

IUPAC(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(=O)n(C)c4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)(F)F)O3)c1C(F)(F)F
InChIInChI=1S/C29H26F8N6O3/c1-11-19(28(32,33)34)14(7-15(38)20(11)30)22-21(31)23(39-8-12-3-6-17(44)42(2)9-12)18-26(41-22)46-25(29(35,36)37)24-16-5-4-13(40-16)10-43(24)27(18)45/h3,6-7,9,13,16,24-25,40H,4-5,8,10,38H2,1-2H3,(H,39,41)/t13-,16+,24+,25-/m1/s1
InChIKeyQCRLXOXFZYEVHL-WXPQYZRVSA-N
MW658.55 g/mol
LogP4.52
Rot. Bonds4

About (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one

(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (PubChem CID 177333680) has the molecular formula C29H26F8N6O3 and a molecular weight of 658.55 g/mol. Its IUPAC name is (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.

Molecular Properties

Compound Name(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
PubChem CID177333680
Molecular FormulaC29H26F8N6O3
Molecular Weight658.55 g/mol
Exact Mass658.19
IUPAC Name(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(=O)n(C)c4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)(F)F)O3)c1C(F)(F)F
InChIInChI=1S/C29H26F8N6O3/c1-11-19(28(32,33)34)14(7-15(38)20(11)30)22-21(31)23(39-8-12-3-6-17(44)42(2)9-12)18-26(41-22)46-25(29(35,36)37)24-16-5-4-13(40-16)10-43(24)27(18)45/h3,6-7,9,13,16,24-25,40H,4-5,8,10,38H2,1-2H3,(H,39,41)/t13-,16+,24+,25-/m1/s1
InChIKeyQCRLXOXFZYEVHL-WXPQYZRVSA-N
XLogP4.52
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.55
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one with MolForge

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Related Compounds

8-(Aminomethyl)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896164
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(methylaminomethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896165
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896167
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 15896168
N-[[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-8-yl]methyl]acetamide
CID 15896169
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 18387241
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 18387327
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-(4-methylpiperazine-1-carbonyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
CID 57419385
(10bR)-9-[(6-methyl-2-propan-2-yloxypyridin-3-yl)amino]-7-(trifluoromethyl)-2,3,4,10b-tetrahydro-1H-pyrazino[1,2-b]isoindol-6-one
CID 58911550
(10bR)-10b-ethyl-9-[(6-methyl-2-propan-2-yloxy-3-pyridinyl)amino]-7-(trifluoromethyl)-1,2,3,4-tetrahydropyrazino[2,1-a]isoindol-6-one
CID 143031904
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(cyclopropylamino)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;cyclopropanamine
CID 158140012
4-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one;1-methylpiperazine
CID 158223929

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The IUPAC name of (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one (CID 177333680) is (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one.
What is the SMILES notation for (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The canonical SMILES for (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(=O)n(C)c4)c2F)C(=O)N2C[C@H]4CC[C@H](N4)[C@H]2[C@H](C(F)(F)F)O3)c1C(F)(F)F.
What is the InChIKey of (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
The InChIKey is QCRLXOXFZYEVHL-WXPQYZRVSA-N. The full InChI is InChI=1S/C29H26F8N6O3/c1-11-19(28(32,33)34)14(7-15(38)20(11)30)22-21(31)23(39-8-12-3-6-17(44)42(2)9-12)18-26(41-22)46-25(29(35,36)37)24-16-5-4-13(40-16)10-43(24)27(18)45/h3,6-7,9,13,16,24-25,40H,4-5,8,10,38H2,1-2H3,(H,39,41)/t13-,16+,24+,25-/m1/s1.
What are the key properties of (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one?
(1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one has a molecular weight of 658.55 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,14R)-7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-9-[(1-methyl-6-oxo-3-pyridinyl)methylamino]-3-(trifluoromethyl)-4-oxa-6,12,17-triazatetracyclo[12.2.1.02,12.05,10]heptadeca-5,7,9-trien-11-one is sourced from PubChem (CID 177333680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).