N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine

C29H28ClFN4O3S — CID 71262162

About N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine

N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine (PubChem CID 71262162) has the molecular formula C29H28ClFN4O3S and a molecular weight of 567.09 g/mol. Its IUPAC name is N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine.

Molecular Properties

• Compound Name: N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
• PubChem CID: 71262162
• Molecular Formula: C29H28ClFN4O3S
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
• SMILES: O=S1(=O)CCN(c2cc(NCC3(NCc4ccccc4)COC3)c3cc(Cl)ccc3n2)Cc2cc(F)ccc21
• InChI: InChI=1S/C29H28ClFN4O3S/c30-22-6-8-25-24(13-22)26(32-17-29(18-38-19-29)33-15-20-4-2-1-3-5-20)14-28(34-25)35-10-11-39(36,37)27-9-7-23(31)12-21(27)16-35/h1-9,12-14,33H,10-11,15-19H2,(H,32,34)
• InChIKey: GJHUALNIDADHPD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?

The IUPAC name of N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine (CID 71262162) is N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine.

What is the SMILES notation for N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?

The canonical SMILES for N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine is O=S1(=O)CCN(c2cc(NCC3(NCc4ccccc4)COC3)c3cc(Cl)ccc3n2)Cc2cc(F)ccc21.

What is the InChIKey of N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?

The InChIKey is GJHUALNIDADHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O3S/c30-22-6-8-25-24(13-22)26(32-17-29(18-38-19-29)33-15-20-4-2-1-3-5-20)14-28(34-25)35-10-11-39(36,37)27-9-7-23(31)12-21(27)16-35/h1-9,12-14,33H,10-11,15-19H2,(H,32,34).

What are the key properties of N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?

N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine has a molecular weight of 567.09 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(benzylamino)oxetan-3-yl]methyl]-6-chloro-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine is sourced from PubChem (CID 71262162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).