N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine

C34H35F3N4O5 — CID 69477218

About N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine

N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine (PubChem CID 69477218) has the molecular formula C34H35F3N4O5 and a molecular weight of 636.67 g/mol. Its IUPAC name is N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

• Compound Name: N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine
• PubChem CID: 69477218
• Molecular Formula: C34H35F3N4O5
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.26
• IUPAC Name: N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine
• SMILES: COc1ccc2ncc(F)c(CCN3CC[C@H](CN(Cc4cc5c(cc4F)OCCO5)Cc4cc5c(cc4F)OCCO5)C3)c2n1
• InChI: InChI=1S/C34H35F3N4O5/c1-42-33-3-2-28-34(39-33)24(27(37)16-38-28)5-7-40-6-4-21(17-40)18-41(19-22-12-29-31(14-25(22)35)45-10-8-43-29)20-23-13-30-32(15-26(23)36)46-11-9-44-30/h2-3,12-16,21H,4-11,17-20H2,1H3/t21-/m0/s1
• InChIKey: AECWNFLNORYTRT-NRFANRHFSA-N
• XLogP: 5.16
• TPSA: 78.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine?

The IUPAC name of N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine (CID 69477218) is N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine.

What is the SMILES notation for N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine?

The canonical SMILES for N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine is COc1ccc2ncc(F)c(CCN3CC[C@H](CN(Cc4cc5c(cc4F)OCCO5)Cc4cc5c(cc4F)OCCO5)C3)c2n1.

What is the InChIKey of N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine?

The InChIKey is AECWNFLNORYTRT-NRFANRHFSA-N. The full InChI is InChI=1S/C34H35F3N4O5/c1-42-33-3-2-28-34(39-33)24(27(37)16-38-28)5-7-40-6-4-21(17-40)18-41(19-22-12-29-31(14-25(22)35)45-10-8-43-29)20-23-13-30-32(15-26(23)36)46-11-9-44-30/h2-3,12-16,21H,4-11,17-20H2,1H3/t21-/m0/s1.

What are the key properties of N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine?

N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine has a molecular weight of 636.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 69477218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).