(12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

C19H23FN6O3 — CID 58944894

About (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione

(12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (PubChem CID 58944894) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

Molecular Properties

• Compound Name: (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
• PubChem CID: 58944894
• Molecular Formula: C19H23FN6O3
• Molecular Weight: 402.43 g/mol
• Exact Mass: 402.18
• IUPAC Name: (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
• SMILES: [C-]#[N+]CC(NC)C1CCN(c2c(F)cc3c(=O)n(N)c(=O)n4c3c2OC[C@@H]4C)C1
• InChI: InChI=1S/C19H23FN6O3/c1-10-9-29-17-15-12(18(27)26(21)19(28)25(10)15)6-13(20)16(17)24-5-4-11(8-24)14(23-3)7-22-2/h6,10-11,14,23H,4-5,7-9,21H2,1,3H3/t10-,11?,14?/m0/s1
• InChIKey: GNNGNHZKGWQGAU-IFQILLTASA-N
• XLogP: 0.30
• TPSA: 98.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.43
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?

The IUPAC name of (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione (CID 58944894) is (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione.

What is the SMILES notation for (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?

The canonical SMILES for (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is [C-]#[N+]CC(NC)C1CCN(c2c(F)cc3c(=O)n(N)c(=O)n4c3c2OC[C@@H]4C)C1.

What is the InChIKey of (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?

The InChIKey is GNNGNHZKGWQGAU-IFQILLTASA-N. The full InChI is InChI=1S/C19H23FN6O3/c1-10-9-29-17-15-12(18(27)26(21)19(28)25(10)15)6-13(20)16(17)24-5-4-11(8-24)14(23-3)7-22-2/h6,10-11,14,23H,4-5,7-9,21H2,1,3H3/t10-,11?,14?/m0/s1.

What are the key properties of (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione?

(12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione has a molecular weight of 402.43 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-3-amino-7-fluoro-8-[3-[2-isocyano-1-(methylamino)ethyl]pyrrolidin-1-yl]-12-methyl-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione is sourced from PubChem (CID 58944894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).