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

C21H22Br2N2O4S — CID 66902115

IUPAC3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CN1Cc1cccc(Br)c1
InChIInChI=1S/C21H22Br2N2O4S/c22-18-5-1-3-16(11-18)13-24-15-21(29-20(24)26)7-9-25(10-8-21)30(27,28)14-17-4-2-6-19(23)12-17/h1-6,11-12H,7-10,13-15H2
InChIKeyQGNZYMKXXAZLGY-UHFFFAOYSA-N
MW558.29 g/mol
LogP4.53
Rot. Bonds5

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

3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66902115) has the molecular formula C21H22Br2N2O4S and a molecular weight of 558.29 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID66902115
Molecular FormulaC21H22Br2N2O4S
Molecular Weight558.29 g/mol
Exact Mass555.97
IUPAC Name3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CN1Cc1cccc(Br)c1
InChIInChI=1S/C21H22Br2N2O4S/c22-18-5-1-3-16(11-18)13-24-15-21(29-20(24)26)7-9-25(10-8-21)30(27,28)14-17-4-2-6-19(23)12-17/h1-6,11-12H,7-10,13-15H2
InChIKeyQGNZYMKXXAZLGY-UHFFFAOYSA-N
XLogP4.53
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.29
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66902115) is 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)CN1Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is QGNZYMKXXAZLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N2O4S/c22-18-5-1-3-16(11-18)13-24-15-21(29-20(24)26)7-9-25(10-8-21)30(27,28)14-17-4-2-6-19(23)12-17/h1-6,11-12H,7-10,13-15H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 558.29 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-8-[(3-bromophenyl)methylsulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66902115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).