9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine

C24H23F2N3O4S — CID 149366781

IUPAC9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine
SMILESCC(C)N1COCC(Oc2ccc(F)cc2F)=Cc2cnc(S(=O)(=O)Cc3ccccc3)nc21
InChIInChI=1S/C24H23F2N3O4S/c1-16(2)29-15-32-13-20(33-22-9-8-19(25)11-21(22)26)10-18-12-27-24(28-23(18)29)34(30,31)14-17-6-4-3-5-7-17/h3-12,16H,13-15H2,1-2H3
InChIKeyYIZZAGXLRQZHJW-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.35
Rot. Bonds6

About 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine

9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine (PubChem CID 149366781) has the molecular formula C24H23F2N3O4S and a molecular weight of 487.53 g/mol. Its IUPAC name is 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine.

Molecular Properties

Compound Name9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine
PubChem CID149366781
Molecular FormulaC24H23F2N3O4S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine
SMILESCC(C)N1COCC(Oc2ccc(F)cc2F)=Cc2cnc(S(=O)(=O)Cc3ccccc3)nc21
InChIInChI=1S/C24H23F2N3O4S/c1-16(2)29-15-32-13-20(33-22-9-8-19(25)11-21(22)26)10-18-12-27-24(28-23(18)29)34(30,31)14-17-6-4-3-5-7-17/h3-12,16H,13-15H2,1-2H3
InChIKeyYIZZAGXLRQZHJW-UHFFFAOYSA-N
XLogP4.35
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 87587023
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CID 87587191
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CID 123591402
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CID 134541173
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CID 134542011
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CID 134553148
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CID 140540669
CID 140540669

Frequently Asked Questions

What is the IUPAC name of 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine?
The IUPAC name of 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine (CID 149366781) is 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine.
What is the SMILES notation for 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine?
The canonical SMILES for 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine is CC(C)N1COCC(Oc2ccc(F)cc2F)=Cc2cnc(S(=O)(=O)Cc3ccccc3)nc21.
What is the InChIKey of 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine?
The InChIKey is YIZZAGXLRQZHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-16(2)29-15-32-13-20(33-22-9-8-19(25)11-21(22)26)10-18-12-27-24(28-23(18)29)34(30,31)14-17-6-4-3-5-7-17/h3-12,16H,13-15H2,1-2H3.
What are the key properties of 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine?
9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine has a molecular weight of 487.53 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylsulfonyl-5-(2,4-difluorophenoxy)-1-propan-2-yl-2,4-dihydropyrimido[4,5-d][1,3]oxazocine is sourced from PubChem (CID 149366781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).