(4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one

C28H33FN2O3 — CID 110148544

IUPAC(4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESCOc1ccccc1[C@@H]1CN(C(=O)C2(c3ccccc3F)CCCC2)C[C@]12CCCCC(=O)N2
InChIInChI=1S/C28H33FN2O3/c1-34-24-13-5-2-10-20(24)22-18-31(19-28(22)17-7-6-14-25(32)30-28)26(33)27(15-8-9-16-27)21-11-3-4-12-23(21)29/h2-5,10-13,22H,6-9,14-19H2,1H3,(H,30,32)/t22-,28+/m0/s1
InChIKeyOBORVFNOEPCLKA-RBISFHTESA-N
MW464.58 g/mol
LogP4.70
Rot. Bonds4

About (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 110148544) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID110148544
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name(4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
SMILESCOc1ccccc1[C@@H]1CN(C(=O)C2(c3ccccc3F)CCCC2)C[C@]12CCCCC(=O)N2
InChIInChI=1S/C28H33FN2O3/c1-34-24-13-5-2-10-20(24)22-18-31(19-28(22)17-7-6-14-25(32)30-28)26(33)27(15-8-9-16-27)21-11-3-4-12-23(21)29/h2-5,10-13,22H,6-9,14-19H2,1H3,(H,30,32)/t22-,28+/m0/s1
InChIKeyOBORVFNOEPCLKA-RBISFHTESA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one (CID 110148544) is (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one is COc1ccccc1[C@@H]1CN(C(=O)C2(c3ccccc3F)CCCC2)C[C@]12CCCCC(=O)N2.
What is the InChIKey of (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is OBORVFNOEPCLKA-RBISFHTESA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-34-24-13-5-2-10-20(24)22-18-31(19-28(22)17-7-6-14-25(32)30-28)26(33)27(15-8-9-16-27)21-11-3-4-12-23(21)29/h2-5,10-13,22H,6-9,14-19H2,1H3,(H,30,32)/t22-,28+/m0/s1.
What are the key properties of (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 464.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[1-(2-fluorophenyl)cyclopentanecarbonyl]-4-(2-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 110148544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).