(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one

C25H29N3O5S — CID 92866071

IUPAC(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)cc2NC1=O
InChIInChI=1S/C25H29N3O5S/c1-3-21-24(29)26-19-14-16(2)23(15-22(19)33-21)34(31,32)27-11-8-18(9-12-27)25(30)28-13-10-17-6-4-5-7-20(17)28/h4-7,14-15,18,21H,3,8-13H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyFFHCGPQXWVJGNL-OAQYLSRUSA-N
MW483.59 g/mol
LogP3.09
Rot. Bonds4

About (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one

(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 92866071) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
PubChem CID92866071
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Name(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
SMILESCC[C@H]1Oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)cc2NC1=O
InChIInChI=1S/C25H29N3O5S/c1-3-21-24(29)26-19-14-16(2)23(15-22(19)33-21)34(31,32)27-11-8-18(9-12-27)25(30)28-13-10-17-6-4-5-7-20(17)28/h4-7,14-15,18,21H,3,8-13H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyFFHCGPQXWVJGNL-OAQYLSRUSA-N
XLogP3.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865901
6-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 53068544
7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 50764785
(2S)-7-[4-(azepane-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92887838
(2R)-2-ethyl-6-methyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92887841
7-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288662
(2S)-7-[(3R)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 99734531
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 46288936
(2R)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-ethyl-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 94083956
N-(3,4-dimethylphenyl)-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 50764721
(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 98747324
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 50764779

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 92866071) is (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one is CC[C@H]1Oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)cc2NC1=O.
What is the InChIKey of (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is FFHCGPQXWVJGNL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-3-21-24(29)26-19-14-16(2)23(15-22(19)33-21)34(31,32)27-11-8-18(9-12-27)25(30)28-13-10-17-6-4-5-7-20(17)28/h4-7,14-15,18,21H,3,8-13H2,1-2H3,(H,26,29)/t21-/m1/s1.
What are the key properties of (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one?
(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 483.59 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92866071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).