(4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide

C30H26ClF3N6O3S — CID 170549440

About (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide

(4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide (PubChem CID 170549440) has the molecular formula C30H26ClF3N6O3S and a molecular weight of 643.09 g/mol. Its IUPAC name is (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
• PubChem CID: 170549440
• Molecular Formula: C30H26ClF3N6O3S
• Molecular Weight: 643.09 g/mol
• Exact Mass: 642.14
• IUPAC Name: (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide
• SMILES: O=C(NCc1cc2nc(N3CCOc4cc(N5C[C@@H](F)[C@H](F)C5)cnc43)ccc2cn1)c1cc(Cl)c2c(c1)S[C@@H](F)CCO2
• InChI: InChI=1S/C30H26ClF3N6O3S/c31-20-7-17(8-25-28(20)43-5-3-26(34)44-25)30(41)37-12-18-9-23-16(11-35-18)1-2-27(38-23)40-4-6-42-24-10-19(13-36-29(24)40)39-14-21(32)22(33)15-39/h1-2,7-11,13,21-22,26H,3-6,12,14-15H2,(H,37,41)/t21-,22-,26-/m1/s1
• InChIKey: KMBNBFPVMXTEJA-XLGIIRLISA-N
• XLogP: 5.81
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.09
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide?

The IUPAC name of (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide (CID 170549440) is (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide.

What is the SMILES notation for (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide?

The canonical SMILES for (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide is O=C(NCc1cc2nc(N3CCOc4cc(N5C[C@@H](F)[C@H](F)C5)cnc43)ccc2cn1)c1cc(Cl)c2c(c1)S[C@@H](F)CCO2.

What is the InChIKey of (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide?

The InChIKey is KMBNBFPVMXTEJA-XLGIIRLISA-N. The full InChI is InChI=1S/C30H26ClF3N6O3S/c31-20-7-17(8-25-28(20)43-5-3-26(34)44-25)30(41)37-12-18-9-23-16(11-35-18)1-2-27(38-23)40-4-6-42-24-10-19(13-36-29(24)40)39-14-21(32)22(33)15-39/h1-2,7-11,13,21-22,26H,3-6,12,14-15H2,(H,37,41)/t21-,22-,26-/m1/s1.

What are the key properties of (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide?

(4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide has a molecular weight of 643.09 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-9-chloro-N-[[2-[7-[(3R,4R)-3,4-difluoropyrrolidin-1-yl]-2,3-dihydropyrido[3,2-b][1,4]oxazin-4-yl]-1,6-naphthyridin-7-yl]methyl]-4-fluoro-3,4-dihydro-2H-1,5-benzoxathiepine-7-carboxamide is sourced from PubChem (CID 170549440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).