(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one

C30H32F5N5O2 — CID 177333472

IUPAC(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(N[C@H](C)c4ccccc4)c2F)C(=O)NCC2CCC(C[C@H](C)O3)N2)c1C(F)(F)F
InChIInChI=1S/C30H32F5N5O2/c1-14-11-18-9-10-19(39-18)13-37-28(41)22-27(38-16(3)17-7-5-4-6-8-17)25(32)26(40-29(22)42-14)20-12-21(36)24(31)15(2)23(20)30(33,34)35/h4-8,12,14,16,18-19,39H,9-11,13,36H2,1-3H3,(H,37,41)(H,38,40)/t14-,16+,18?,19?/m0/s1
InChIKeyAYDDRWJALDLPNF-FIZCFOIVSA-N
MW589.61 g/mol
LogP6.13
Rot. Bonds4

About (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one

(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one (PubChem CID 177333472) has the molecular formula C30H32F5N5O2 and a molecular weight of 589.61 g/mol. Its IUPAC name is (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one.

Molecular Properties

Compound Name(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one
PubChem CID177333472
Molecular FormulaC30H32F5N5O2
Molecular Weight589.61 g/mol
Exact Mass589.25
IUPAC Name(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(N[C@H](C)c4ccccc4)c2F)C(=O)NCC2CCC(C[C@H](C)O3)N2)c1C(F)(F)F
InChIInChI=1S/C30H32F5N5O2/c1-14-11-18-9-10-19(39-18)13-37-28(41)22-27(38-16(3)17-7-5-4-6-8-17)25(32)26(40-29(22)42-14)20-12-21(36)24(31)15(2)23(20)30(33,34)35/h4-8,12,14,16,18-19,39H,9-11,13,36H2,1-3H3,(H,37,41)(H,38,40)/t14-,16+,18?,19?/m0/s1
InChIKeyAYDDRWJALDLPNF-FIZCFOIVSA-N
XLogP6.13
TPSA101.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one with MolForge

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Related Compounds

N-cycloheptyl-5-(4-fluorophenyl)-2-[(4-fluorophenyl)methoxy]-6-methylpyridine-3-carboxamide
CID 162671694
2-(2,6-difluorophenyl)-4-[(3,3-dimethyl-2H-1-benzofuran-6-yl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 122507194
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
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-butyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
CID 18387327
2-ethoxy-N-[(3-fluorophenyl)methyl]-4-(trifluoromethyl)quinoline-3-carboxamide
CID 56847813
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxy-4-(trifluoromethyl)quinoline-3-carboxamide
CID 56847814
2-ethoxy-N-[(4-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848180
2-ethoxy-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848230
N-[(3-fluorophenyl)methyl]-4-methyl-2-propan-2-yloxy-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848234

Frequently Asked Questions

What is the IUPAC name of (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one?
The IUPAC name of (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one (CID 177333472) is (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one.
What is the SMILES notation for (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one?
The canonical SMILES for (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one is Cc1c(F)c(N)cc(-c2nc3c(c(N[C@H](C)c4ccccc4)c2F)C(=O)NCC2CCC(C[C@H](C)O3)N2)c1C(F)(F)F.
What is the InChIKey of (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one?
The InChIKey is AYDDRWJALDLPNF-FIZCFOIVSA-N. The full InChI is InChI=1S/C30H32F5N5O2/c1-14-11-18-9-10-19(39-18)13-37-28(41)22-27(38-16(3)17-7-5-4-6-8-17)25(32)26(40-29(22)42-14)20-12-21(36)24(31)15(2)23(20)30(33,34)35/h4-8,12,14,16,18-19,39H,9-11,13,36H2,1-3H3,(H,37,41)(H,38,40)/t14-,16+,18?,19?/m0/s1.
What are the key properties of (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one?
(12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one has a molecular weight of 589.61 g/mol, XLogP of 6.13, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-fluoro-12-methyl-6-[[(1R)-1-phenylethyl]amino]-11-oxa-3,9,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-4-one is sourced from PubChem (CID 177333472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).