8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C28H30FN3O3 — CID 134805617

IUPAC8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)OC3(CCN(Cc4ccc(F)cc4)CC3)C2(C)c2cccnc2)c1
InChIInChI=1S/C28H30FN3O3/c1-27(23-6-4-14-30-18-23)28(12-15-31(16-13-28)19-21-8-10-24(29)11-9-21)35-26(33)32(27)20-22-5-3-7-25(17-22)34-2/h3-11,14,17-18H,12-13,15-16,19-20H2,1-2H3
InChIKeyHHHAIRNBDLAOHI-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.13
Rot. Bonds6

About 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 134805617) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID134805617
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)OC3(CCN(Cc4ccc(F)cc4)CC3)C2(C)c2cccnc2)c1
InChIInChI=1S/C28H30FN3O3/c1-27(23-6-4-14-30-18-23)28(12-15-31(16-13-28)19-21-8-10-24(29)11-9-21)35-26(33)32(27)20-22-5-3-7-25(17-22)34-2/h3-11,14,17-18H,12-13,15-16,19-20H2,1-2H3
InChIKeyHHHAIRNBDLAOHI-UHFFFAOYSA-N
XLogP5.13
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 134805617) is 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)OC3(CCN(Cc4ccc(F)cc4)CC3)C2(C)c2cccnc2)c1.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is HHHAIRNBDLAOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-27(23-6-4-14-30-18-23)28(12-15-31(16-13-28)19-21-8-10-24(29)11-9-21)35-26(33)32(27)20-22-5-3-7-25(17-22)34-2/h3-11,14,17-18H,12-13,15-16,19-20H2,1-2H3.
What are the key properties of 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 475.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]-4-methyl-4-pyridin-3-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 134805617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).