(5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C27H32FN3O3 — CID 129454047

IUPAC(5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCc1ccc(N2C[C@@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CCN(C)CC4)C3)OC2=O)cc1
InChIInChI=1S/C27H32FN3O3/c1-20-3-9-23(10-4-20)31-19-27(34-25(31)33)13-16-30(18-27)24(32)26(11-14-29(2)15-12-26)17-21-5-7-22(28)8-6-21/h3-10H,11-19H2,1-2H3/t27-/m0/s1
InChIKeyCQRTWKFHYACHER-MHZLTWQESA-N
MW465.57 g/mol
LogP4.02
Rot. Bonds4

About (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 129454047) has the molecular formula C27H32FN3O3 and a molecular weight of 465.57 g/mol. Its IUPAC name is (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID129454047
Molecular FormulaC27H32FN3O3
Molecular Weight465.57 g/mol
Exact Mass465.24
IUPAC Name(5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCc1ccc(N2C[C@@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CCN(C)CC4)C3)OC2=O)cc1
InChIInChI=1S/C27H32FN3O3/c1-20-3-9-23(10-4-20)31-19-27(34-25(31)33)13-16-30(18-27)24(32)26(11-14-29(2)15-12-26)17-21-5-7-22(28)8-6-21/h3-10H,11-19H2,1-2H3/t27-/m0/s1
InChIKeyCQRTWKFHYACHER-MHZLTWQESA-N
XLogP4.02
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 129454047) is (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is Cc1ccc(N2C[C@@]3(CCN(C(=O)C4(Cc5ccc(F)cc5)CCN(C)CC4)C3)OC2=O)cc1.
What is the InChIKey of (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is CQRTWKFHYACHER-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32FN3O3/c1-20-3-9-23(10-4-20)31-19-27(34-25(31)33)13-16-30(18-27)24(32)26(11-14-29(2)15-12-26)17-21-5-7-22(28)8-6-21/h3-10H,11-19H2,1-2H3/t27-/m0/s1.
What are the key properties of (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 465.57 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[4-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carbonyl]-3-(4-methylphenyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 129454047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).