1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C28H28FN3O5 — CID 10074886

IUPAC1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(O[C@H](C)c2ccncc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C28H28FN3O5/c1-18(19-7-11-30-12-8-19)37-26-16-25(35-2)22(15-23(26)29)27(33)31-13-9-21(10-14-31)32-24-6-4-3-5-20(24)17-36-28(32)34/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3/t18-/m1/s1
InChIKeyKYGLIKUSLNPYID-GOSISDBHSA-N
MW505.55 g/mol
LogP5.13
Rot. Bonds6

About 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 10074886) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID10074886
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC Name1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCOc1cc(O[C@H](C)c2ccncc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIInChI=1S/C28H28FN3O5/c1-18(19-7-11-30-12-8-19)37-26-16-25(35-2)22(15-23(26)29)27(33)31-13-9-21(10-14-31)32-24-6-4-3-5-20(24)17-36-28(32)34/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3/t18-/m1/s1
InChIKeyKYGLIKUSLNPYID-GOSISDBHSA-N
XLogP5.13
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 10074886) is 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is COc1cc(O[C@H](C)c2ccncc2)c(F)cc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.
What is the InChIKey of 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is KYGLIKUSLNPYID-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-18(19-7-11-30-12-8-19)37-26-16-25(35-2)22(15-23(26)29)27(33)31-13-9-21(10-14-31)32-24-6-4-3-5-20(24)17-36-28(32)34/h3-8,11-12,15-16,18,21H,9-10,13-14,17H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 505.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-fluoro-2-methoxy-4-[(1R)-1-pyridin-4-ylethoxy]benzoyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 10074886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).