N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide

C27H28F5N5O3 — CID 11526993

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide
SMILESO=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c2cccnc2N1
InChIInChI=1S/C27H28F5N5O3/c28-19-5-1-3-17(22(19)29)16-6-7-20(24(39)37(14-16)15-27(30,31)32)34-25(40)36-11-8-26(9-12-36)13-21(38)35-23-18(26)4-2-10-33-23/h1-5,10,16,20H,6-9,11-15H2,(H,34,40)(H,33,35,38)/t16-,20-/m1/s1
InChIKeyQQUAFLOYNUYKDZ-OXQOHEQNSA-N
MW565.54 g/mol
LogP4.08
Rot. Bonds3

About N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide (PubChem CID 11526993) has the molecular formula C27H28F5N5O3 and a molecular weight of 565.54 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide
PubChem CID11526993
Molecular FormulaC27H28F5N5O3
Molecular Weight565.54 g/mol
Exact Mass565.21
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide
SMILESO=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c2cccnc2N1
InChIInChI=1S/C27H28F5N5O3/c28-19-5-1-3-17(22(19)29)16-6-7-20(24(39)37(14-16)15-27(30,31)32)34-25(40)36-11-8-26(9-12-36)13-21(38)35-23-18(26)4-2-10-33-23/h1-5,10,16,20H,6-9,11-15H2,(H,34,40)(H,33,35,38)/t16-,20-/m1/s1
InChIKeyQQUAFLOYNUYKDZ-OXQOHEQNSA-N
XLogP4.08
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide (CID 11526993) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide is O=C1CC2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)c2cccnc2N1.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is QQUAFLOYNUYKDZ-OXQOHEQNSA-N. The full InChI is InChI=1S/C27H28F5N5O3/c28-19-5-1-3-17(22(19)29)16-6-7-20(24(39)37(14-16)15-27(30,31)32)34-25(40)36-11-8-26(9-12-36)13-21(38)35-23-18(26)4-2-10-33-23/h1-5,10,16,20H,6-9,11-15H2,(H,34,40)(H,33,35,38)/t16-,20-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 565.54 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1,3-dihydro-1,8-naphthyridine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 11526993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).