methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate

C24H30F5N5O5 — CID 170013502

IUPACmethyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate
SMILESCOC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)CC2C[C@H](NC2=O)C(F)(F)/C=C/CC1(C)C
InChIInChI=1S/C24H30F5N5O5/c1-22(2)5-4-6-23(25,26)16-8-12(18(35)32-16)7-14(10-30)31-19(36)15-9-13(24(27,28)29)11-34(15)20(37)17(22)33-21(38)39-3/h4,6,12-17H,5,7-9,11H2,1-3H3,(H,31,36)(H,32,35)(H,33,38)/b6-4+/t12?,13-,14+,15+,16+,17-/m1/s1
InChIKeySQBOUNHMJGLFIL-WJWTYGSWSA-N
MW563.52 g/mol
LogP2.01
Rot. Bonds1

About methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate

methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate (PubChem CID 170013502) has the molecular formula C24H30F5N5O5 and a molecular weight of 563.52 g/mol. Its IUPAC name is methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate
PubChem CID170013502
Molecular FormulaC24H30F5N5O5
Molecular Weight563.52 g/mol
Exact Mass563.22
IUPAC Namemethyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate
SMILESCOC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)CC2C[C@H](NC2=O)C(F)(F)/C=C/CC1(C)C
InChIInChI=1S/C24H30F5N5O5/c1-22(2)5-4-6-23(25,26)16-8-12(18(35)32-16)7-14(10-30)31-19(36)15-9-13(24(27,28)29)11-34(15)20(37)17(22)33-21(38)39-3/h4,6,12-17H,5,7-9,11H2,1-3H3,(H,31,36)(H,32,35)(H,33,38)/b6-4+/t12?,13-,14+,15+,16+,17-/m1/s1
InChIKeySQBOUNHMJGLFIL-WJWTYGSWSA-N
XLogP2.01
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate with MolForge

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Related Compounds

(1S,3aS,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-(difluoromethyl)-2-[(2S)-3,3-dimethyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-7-methyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167424857
(1S,3aS,4S,7R,7aR)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3a-fluoro-4,7-dimethyl-3,4,7,7a-tetrahydro-1H-isoindole-1-carboxamide
CID 167424979
(1S,3aR,4S,7R,7aS)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4,7-dimethyl-1,3,3a,4,7,7a-hexahydroisoindole-1-carboxamide
CID 167425174
N-[(1S,3S,6S,7S,12S,16Z,18S)-3-cyano-7,13,13-trimethyl-5,11,20-trioxo-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
CID 170013064
methyl N-[(1S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]carbamate
CID 170013422
methyl 2-[[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]amino]acetate
CID 170013459
N-[(1S,3S,6S,8R,12S,15E,17S)-3-cyano-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-15-en-12-yl]-2,2,2-trifluoroacetamide
CID 170013462
N-[(1S,3S,6S,8R,12S,16E,18S)-13,13-dimethyl-3-[(methylideneamino)methyl]-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]-2,2,2-trifluoroacetamide
CID 170013464
methyl N-[(3S,6S,8R,12S,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicosan-12-yl]carbamate
CID 170013500
methyl N-[(1R,3S,6S,8R,12S,14E,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icos-14-en-12-yl]carbamate
CID 170013504
methyl N-[(1R,3S,6S,8R,12S,17S)-3-cyano-16,16-difluoro-13,13-dimethyl-5,11,19-trioxo-8-(trifluoromethyl)-4,10,18-triazatricyclo[15.2.1.06,10]icosan-12-yl]carbamate
CID 170013505
methyl N-[(1R,6S,8R,12S,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicosan-12-yl]carbamate
CID 170013769

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate?
The IUPAC name of methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate (CID 170013502) is methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate.
What is the SMILES notation for methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate?
The canonical SMILES for methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate is COC(=O)N[C@@H]1C(=O)N2C[C@H](C(F)(F)F)C[C@H]2C(=O)N[C@H](C#N)CC2C[C@H](NC2=O)C(F)(F)/C=C/CC1(C)C.
What is the InChIKey of methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate?
The InChIKey is SQBOUNHMJGLFIL-WJWTYGSWSA-N. The full InChI is InChI=1S/C24H30F5N5O5/c1-22(2)5-4-6-23(25,26)16-8-12(18(35)32-16)7-14(10-30)31-19(36)15-9-13(24(27,28)29)11-34(15)20(37)17(22)33-21(38)39-3/h4,6,12-17H,5,7-9,11H2,1-3H3,(H,31,36)(H,32,35)(H,33,38)/b6-4+/t12?,13-,14+,15+,16+,17-/m1/s1.
What are the key properties of methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate?
methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate has a molecular weight of 563.52 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,6S,8R,12S,15E,18S)-3-cyano-17,17-difluoro-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-15-en-12-yl]carbamate is sourced from PubChem (CID 170013502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).