methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate

C24H32F3N5O5 — CID 170017419

IUPACmethyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-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)C[C@@H]2C[C@@H](/C=C/CCC1(C)C)NC2=O
InChIInChI=1S/C24H32F3N5O5/c1-23(2)7-5-4-6-15-8-13(19(33)29-15)9-16(11-28)30-20(34)17-10-14(24(25,26)27)12-32(17)21(35)18(23)31-22(36)37-3/h4,6,13-18H,5,7-10,12H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/b6-4+/t13-,14+,15+,16-,17-,18+/m0/s1
InChIKeyAZLHAGBUCQDLDY-ZOGQREJNSA-N
MW527.54 g/mol
LogP1.77
Rot. Bonds1

About methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate

methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate (PubChem CID 170017419) has the molecular formula C24H32F3N5O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate
PubChem CID170017419
Molecular FormulaC24H32F3N5O5
Molecular Weight527.54 g/mol
Exact Mass527.24
IUPAC Namemethyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-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)C[C@@H]2C[C@@H](/C=C/CCC1(C)C)NC2=O
InChIInChI=1S/C24H32F3N5O5/c1-23(2)7-5-4-6-15-8-13(19(33)29-15)9-16(11-28)30-20(34)17-10-14(24(25,26)27)12-32(17)21(35)18(23)31-22(36)37-3/h4,6,13-18H,5,7-10,12H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/b6-4+/t13-,14+,15+,16-,17-,18+/m0/s1
InChIKeyAZLHAGBUCQDLDY-ZOGQREJNSA-N
XLogP1.77
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate?
The IUPAC name of methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate (CID 170017419) is methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate?
The canonical SMILES for methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-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)C[C@@H]2C[C@@H](/C=C/CCC1(C)C)NC2=O.
What is the InChIKey of methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate?
The InChIKey is AZLHAGBUCQDLDY-ZOGQREJNSA-N. The full InChI is InChI=1S/C24H32F3N5O5/c1-23(2)7-5-4-6-15-8-13(19(33)29-15)9-16(11-28)30-20(34)17-10-14(24(25,26)27)12-32(17)21(35)18(23)31-22(36)37-3/h4,6,13-18H,5,7-10,12H2,1-3H3,(H,29,33)(H,30,34)(H,31,36)/b6-4+/t13-,14+,15+,16-,17-,18+/m0/s1.
What are the key properties of methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate?
methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate has a molecular weight of 527.54 g/mol, XLogP of 1.77, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,3S,6S,8R,12S,16E,18S)-3-cyano-13,13-dimethyl-5,11,20-trioxo-8-(trifluoromethyl)-4,10,19-triazatricyclo[16.2.1.06,10]henicos-16-en-12-yl]carbamate is sourced from PubChem (CID 170017419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).