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

C24H27N3O5S — CID 92865901

IUPAC(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N3CCc4ccccc43)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C24H27N3O5S/c1-15-13-19-21(32-16(2)23(28)25-19)14-22(15)33(30,31)26-10-7-18(8-11-26)24(29)27-12-9-17-5-3-4-6-20(17)27/h3-6,13-14,16,18H,7-12H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyROCNIZYNCKPRPW-MRXNPFEDSA-N
MW469.56 g/mol
LogP2.70
Rot. Bonds3

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

(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 92865901) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID92865901
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N3CCc4ccccc43)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C24H27N3O5S/c1-15-13-19-21(32-16(2)23(28)25-19)14-22(15)33(30,31)26-10-7-18(8-11-26)24(29)27-12-9-17-5-3-4-6-20(17)27/h3-6,13-14,16,18H,7-12H2,1-2H3,(H,25,28)/t16-/m1/s1
InChIKeyROCNIZYNCKPRPW-MRXNPFEDSA-N
XLogP2.70
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.70
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-ethyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 92866071
(2S)-7-[(2R)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 98747324
7-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 46288662
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 92865876
7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 46288907
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847
6-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2-ethyl-4H-1,4-benzoxazin-3-one
CID 53068544
(2S)-7-[4-[(2R)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865886
N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 92865963

Frequently Asked Questions

What is the IUPAC name of (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 92865901) is (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N3CCc4ccccc43)CC1)O[C@H](C)C(=O)N2.
What is the InChIKey of (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ROCNIZYNCKPRPW-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-15-13-19-21(32-16(2)23(28)25-19)14-22(15)33(30,31)26-10-7-18(8-11-26)24(29)27-12-9-17-5-3-4-6-20(17)27/h3-6,13-14,16,18H,7-12H2,1-2H3,(H,25,28)/t16-/m1/s1.
What are the key properties of (2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 469.56 g/mol, XLogP of 2.70, 3 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-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92865901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).