methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

C18H19F2N5O3 — CID 155028992

About methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 155028992) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• PubChem CID: 155028992
• Molecular Formula: C18H19F2N5O3
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.15
• IUPAC Name: methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)C(F)(F)C/C=C\C[C@H](N)c1ncc-2[nH]1
• InChI: InChI=1S/C18H19F2N5O3/c1-28-17(27)23-10-5-6-11-13(8-10)25-16(26)18(19,20)7-3-2-4-12(21)15-22-9-14(11)24-15/h2-3,5-6,8-9,12H,4,7,21H2,1H3,(H,22,24)(H,23,27)(H,25,26)/b3-2-/t12-/m0/s1
• InChIKey: PTVHPIJQTYHPQA-DLGQBQFBSA-N
• XLogP: 3.18
• TPSA: 122.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 155028992) is methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)C(F)(F)C/C=C\C[C@H](N)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The InChIKey is PTVHPIJQTYHPQA-DLGQBQFBSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-28-17(27)23-10-5-6-11-13(8-10)25-16(26)18(19,20)7-3-2-4-12(21)15-22-9-14(11)24-15/h2-3,5-6,8-9,12H,4,7,21H2,1H3,(H,22,24)(H,23,27)(H,25,26)/b3-2-/t12-/m0/s1.

What are the key properties of methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 391.38 g/mol, XLogP of 3.18, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 155028992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).