8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H22BrFN2O4S — CID 66901920

IUPAC8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CN1Cc1ccccc1F
InChIInChI=1S/C21H22BrFN2O4S/c22-18-6-3-4-16(12-18)14-30(27,28)25-10-8-21(9-11-25)15-24(20(26)29-21)13-17-5-1-2-7-19(17)23/h1-7,12H,8-11,13-15H2
InChIKeyMJPXWASGJMDZMN-UHFFFAOYSA-N
MW497.39 g/mol
LogP3.90
Rot. Bonds5

About 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901920) has the molecular formula C21H22BrFN2O4S and a molecular weight of 497.39 g/mol. Its IUPAC name is 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66901920
Molecular FormulaC21H22BrFN2O4S
Molecular Weight497.39 g/mol
Exact Mass496.05
IUPAC Name8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CN1Cc1ccccc1F
InChIInChI=1S/C21H22BrFN2O4S/c22-18-6-3-4-16(12-18)14-30(27,28)25-10-8-21(9-11-25)15-24(20(26)29-21)13-17-5-1-2-7-19(17)23/h1-7,12H,8-11,13-15H2
InChIKeyMJPXWASGJMDZMN-UHFFFAOYSA-N
XLogP3.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901920) is 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CN1Cc1ccccc1F.
What is the InChIKey of 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is MJPXWASGJMDZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O4S/c22-18-6-3-4-16(12-18)14-30(27,28)25-10-8-21(9-11-25)15-24(20(26)29-21)13-17-5-1-2-7-19(17)23/h1-7,12H,8-11,13-15H2.
What are the key properties of 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 497.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-bromophenyl)methylsulfonyl]-3-[(2-fluorophenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).