tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate

C28H29F2N3O4 — CID 175844838

About tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate

tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate (PubChem CID 175844838) has the molecular formula C28H29F2N3O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate
• PubChem CID: 175844838
• Molecular Formula: C28H29F2N3O4
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.21
• IUPAC Name: tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate
• SMILES: CN(C(=O)c1ccc2c(c1)CCC2)[C@H]1CN(C(=O)OC(C)(C)C)Cc2[nH]c(=O)c3cc(F)c(F)cc3c21
• InChI: InChI=1S/C28H29F2N3O4/c1-28(2,3)37-27(36)33-13-22-24(18-11-20(29)21(30)12-19(18)25(34)31-22)23(14-33)32(4)26(35)17-9-8-15-6-5-7-16(15)10-17/h8-12,23H,5-7,13-14H2,1-4H3,(H,31,34)/t23-/m0/s1
• InChIKey: IXTCJBFRLHSPSC-QHCPKHFHSA-N
• XLogP: 4.86
• TPSA: 82.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate?

The IUPAC name of tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate (CID 175844838) is tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate.

What is the SMILES notation for tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate?

The canonical SMILES for tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate is CN(C(=O)c1ccc2c(c1)CCC2)[C@H]1CN(C(=O)OC(C)(C)C)Cc2[nH]c(=O)c3cc(F)c(F)cc3c21.

What is the InChIKey of tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate?

The InChIKey is IXTCJBFRLHSPSC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29F2N3O4/c1-28(2,3)37-27(36)33-13-22-24(18-11-20(29)21(30)12-19(18)25(34)31-22)23(14-33)32(4)26(35)17-9-8-15-6-5-7-16(15)10-17/h8-12,23H,5-7,13-14H2,1-4H3,(H,31,34)/t23-/m0/s1.

What are the key properties of tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate?

tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate has a molecular weight of 509.55 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R)-1-[2,3-dihydro-1H-indene-5-carbonyl(methyl)amino]-8,9-difluoro-6-oxo-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridine-3-carboxylate is sourced from PubChem (CID 175844838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).