(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

C23H25N3O5S — CID 98747324

IUPAC(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H]1C(=O)N1CCc3ccccc31)O[C@@H](C)C(=O)N2
InChIInChI=1S/C23H25N3O5S/c1-14-12-17-20(31-15(2)22(27)24-17)13-21(14)32(29,30)26-10-5-8-19(26)23(28)25-11-9-16-6-3-4-7-18(16)25/h3-4,6-7,12-13,15,19H,5,8-11H2,1-2H3,(H,24,27)/t15-,19+/m0/s1
InChIKeyLIZLHSZSVPODBT-HNAYVOBHSA-N
MW455.54 g/mol
LogP2.46
Rot. Bonds3

About (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one

(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 98747324) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID98747324
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H]1C(=O)N1CCc3ccccc31)O[C@@H](C)C(=O)N2
InChIInChI=1S/C23H25N3O5S/c1-14-12-17-20(31-15(2)22(27)24-17)13-21(14)32(29,30)26-10-5-8-19(26)23(28)25-11-9-16-6-3-4-7-18(16)25/h3-4,6-7,12-13,15,19H,5,8-11H2,1-2H3,(H,24,27)/t15-,19+/m0/s1
InChIKeyLIZLHSZSVPODBT-HNAYVOBHSA-N
XLogP2.46
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.46
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
7-[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53068360
6-chloro-7-[(2S)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 93065712
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068413
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(2-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 53068393
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 53068358
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 53068387
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 95068408
(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92866071
(2R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 95068415
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98747340
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 95068412

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 98747324) is (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H]1C(=O)N1CCc3ccccc31)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LIZLHSZSVPODBT-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-14-12-17-20(31-15(2)22(27)24-17)13-21(14)32(29,30)26-10-5-8-19(26)23(28)25-11-9-16-6-3-4-7-18(16)25/h3-4,6-7,12-13,15,19H,5,8-11H2,1-2H3,(H,24,27)/t15-,19+/m0/s1.
What are the key properties of (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 455.54 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 98747324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).