(2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

C18H22F2N4O2 — CID 135369632

About (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one

(2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (PubChem CID 135369632) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

Molecular Properties

• Compound Name: (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
• PubChem CID: 135369632
• Molecular Formula: C18H22F2N4O2
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.17
• IUPAC Name: (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one
• SMILES: C[C@H]1COc2c(N3CCC(F)(CN)C3)c(F)cc3c(CN)cc(=O)n1c23
• InChI: InChI=1S/C18H22F2N4O2/c1-10-7-26-17-15-12(11(6-21)4-14(25)24(10)15)5-13(19)16(17)23-3-2-18(20,8-22)9-23/h4-5,10H,2-3,6-9,21-22H2,1H3/t10-,18?/m0/s1
• InChIKey: LAESGJJQXXPMEE-APDXDRDNSA-N
• XLogP: 1.43
• TPSA: 86.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.40
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?

The IUPAC name of (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one (CID 135369632) is (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one.

What is the SMILES notation for (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?

The canonical SMILES for (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is C[C@H]1COc2c(N3CCC(F)(CN)C3)c(F)cc3c(CN)cc(=O)n1c23.

What is the InChIKey of (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?

The InChIKey is LAESGJJQXXPMEE-APDXDRDNSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-10-7-26-17-15-12(11(6-21)4-14(25)24(10)15)5-13(19)16(17)23-3-2-18(20,8-22)9-23/h4-5,10H,2-3,6-9,21-22H2,1H3/t10-,18?/m0/s1.

What are the key properties of (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one?

(2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one has a molecular weight of 364.40 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-(aminomethyl)-6-[3-(aminomethyl)-3-fluoropyrrolidin-1-yl]-7-fluoro-2-methyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one is sourced from PubChem (CID 135369632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).