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

C27H27F5N4O4 — CID 11555955

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIInChI=1S/C27H27F5N4O4/c28-19-6-3-4-17(22(19)29)16-8-9-21(23(37)36(14-16)15-27(30,31)32)33-24(38)35-12-10-26(11-13-35)18-5-1-2-7-20(18)34-25(39)40-26/h1-7,16,21H,8-15H2,(H,33,38)(H,34,39)/t16-,21-/m1/s1
InChIKeyJBIBSZVZIAZPBO-IIBYNOLFSA-N
MW566.53 g/mol
LogP4.86
Rot. Bonds3

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

N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide (PubChem CID 11555955) has the molecular formula C27H27F5N4O4 and a molecular weight of 566.53 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[1H-3,1-benzoxazine-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[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
PubChem CID11555955
Molecular FormulaC27H27F5N4O4
Molecular Weight566.53 g/mol
Exact Mass566.20
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1
InChIInChI=1S/C27H27F5N4O4/c28-19-6-3-4-17(22(19)29)16-8-9-21(23(37)36(14-16)15-27(30,31)32)33-24(38)35-12-10-26(11-13-35)18-5-1-2-7-20(18)34-25(39)40-26/h1-7,16,21H,8-15H2,(H,33,38)(H,34,39)/t16-,21-/m1/s1
InChIKeyJBIBSZVZIAZPBO-IIBYNOLFSA-N
XLogP4.86
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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[1H-3,1-benzoxazine-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[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide (CID 11555955) is N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-3,1-benzoxazine-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[1H-3,1-benzoxazine-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[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide is O=C1Nc2ccccc2C2(CCN(C(=O)N[C@@H]3CC[C@@H](c4cccc(F)c4F)CN(CC(F)(F)F)C3=O)CC2)O1.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
The InChIKey is JBIBSZVZIAZPBO-IIBYNOLFSA-N. The full InChI is InChI=1S/C27H27F5N4O4/c28-19-6-3-4-17(22(19)29)16-8-9-21(23(37)36(14-16)15-27(30,31)32)33-24(38)35-12-10-26(11-13-35)18-5-1-2-7-20(18)34-25(39)40-26/h1-7,16,21H,8-15H2,(H,33,38)(H,34,39)/t16-,21-/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[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 566.53 g/mol, XLogP of 4.86, 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[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 11555955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).