methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate

C28H32F2N2O5 — CID 86642666

IUPACmethyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C/C=C/c2cc(F)ccc2F)CC[C@@H]1CCCN1C(=O)COc2ccc(OC)cc21
InChIInChI=1S/C28H32F2N2O5/c1-35-22-8-10-26-25(16-22)32(27(33)18-37-26)13-4-5-19-11-14-31(17-23(19)28(34)36-2)12-3-6-20-15-21(29)7-9-24(20)30/h3,6-10,15-16,19,23H,4-5,11-14,17-18H2,1-2H3/b6-3+/t19-,23+/m0/s1
InChIKeyOAFAVIMPZMTRGN-NQJMQYBKSA-N
MW514.57 g/mol
LogP4.30
Rot. Bonds9

About methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate

methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate (PubChem CID 86642666) has the molecular formula C28H32F2N2O5 and a molecular weight of 514.57 g/mol. Its IUPAC name is methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate
PubChem CID86642666
Molecular FormulaC28H32F2N2O5
Molecular Weight514.57 g/mol
Exact Mass514.23
IUPAC Namemethyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C/C=C/c2cc(F)ccc2F)CC[C@@H]1CCCN1C(=O)COc2ccc(OC)cc21
InChIInChI=1S/C28H32F2N2O5/c1-35-22-8-10-26-25(16-22)32(27(33)18-37-26)13-4-5-19-11-14-31(17-23(19)28(34)36-2)12-3-6-20-15-21(29)7-9-24(20)30/h3,6-10,15-16,19,23H,4-5,11-14,17-18H2,1-2H3/b6-3+/t19-,23+/m0/s1
InChIKeyOAFAVIMPZMTRGN-NQJMQYBKSA-N
XLogP4.30
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate
CID 66775928
tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
CID 66775007
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581
tert-butyl-[1-[3-(2,5-difluorophenyl)prop-2-enyl]piperidin-4-yl]carbamic acid
CID 66773409
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
6-fluoro-4-[2-[(2R)-1-methylpiperidin-2-yl]ethyl]-1,4-benzoxazin-3-one
CID 97206499
4-[(2-fluoro-4-methoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126646017
tert-butyl N-[1-[2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamate
CID 86642614
N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 20887617
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 954212
N-(1-benzylpiperidin-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42788025
4-[3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 26818621

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate (CID 86642666) is methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate is COC(=O)[C@@H]1CN(C/C=C/c2cc(F)ccc2F)CC[C@@H]1CCCN1C(=O)COc2ccc(OC)cc21.
What is the InChIKey of methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate?
The InChIKey is OAFAVIMPZMTRGN-NQJMQYBKSA-N. The full InChI is InChI=1S/C28H32F2N2O5/c1-35-22-8-10-26-25(16-22)32(27(33)18-37-26)13-4-5-19-11-14-31(17-23(19)28(34)36-2)12-3-6-20-15-21(29)7-9-24(20)30/h3,6-10,15-16,19,23H,4-5,11-14,17-18H2,1-2H3/b6-3+/t19-,23+/m0/s1.
What are the key properties of methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate?
methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-4-[3-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 86642666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).