(4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C29H33FN2O4S — CID 110064818

IUPAC(4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCCN1CCCCCN(S(=O)(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C29H33FN2O4S/c1-2-31-19-11-4-12-20-32(37(34,35)28-18-10-8-16-26(28)30)24(21-23-13-5-3-6-14-23)22-36-27-17-9-7-15-25(27)29(31)33/h3,5-10,13-18,24H,2,4,11-12,19-22H2,1H3/t24-/m1/s1
InChIKeyBYTXSXIVANZQHA-XMMPIXPASA-N
MW524.66 g/mol
LogP5.15
Rot. Bonds5

About (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 110064818) has the molecular formula C29H33FN2O4S and a molecular weight of 524.66 g/mol. Its IUPAC name is (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

Compound Name(4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
PubChem CID110064818
Molecular FormulaC29H33FN2O4S
Molecular Weight524.66 g/mol
Exact Mass524.21
IUPAC Name(4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCCN1CCCCCN(S(=O)(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O
InChIInChI=1S/C29H33FN2O4S/c1-2-31-19-11-4-12-20-32(37(34,35)28-18-10-8-16-26(28)30)24(21-23-13-5-3-6-14-23)22-36-27-17-9-7-15-25(27)29(31)33/h3,5-10,13-18,24H,2,4,11-12,19-22H2,1H3/t24-/m1/s1
InChIKeyBYTXSXIVANZQHA-XMMPIXPASA-N
XLogP5.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The IUPAC name of (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 110064818) is (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.
What is the SMILES notation for (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The canonical SMILES for (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is CCN1CCCCCN(S(=O)(=O)c2ccccc2F)[C@H](Cc2ccccc2)COc2ccccc2C1=O.
What is the InChIKey of (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The InChIKey is BYTXSXIVANZQHA-XMMPIXPASA-N. The full InChI is InChI=1S/C29H33FN2O4S/c1-2-31-19-11-4-12-20-32(37(34,35)28-18-10-8-16-26(28)30)24(21-23-13-5-3-6-14-23)22-36-27-17-9-7-15-25(27)29(31)33/h3,5-10,13-18,24H,2,4,11-12,19-22H2,1H3/t24-/m1/s1.
What are the key properties of (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
(4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 524.66 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-11-ethyl-5-(2-fluorophenyl)sulfonyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 110064818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).