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

C24H23N3O7S — CID 92501814

IUPAC(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3cc4ccccc4oc3=O)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C24H23N3O7S/c1-14-11-18-20(33-15(2)22(28)25-18)13-21(14)35(31,32)27-9-7-26(8-10-27)23(29)17-12-16-5-3-4-6-19(16)34-24(17)30/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyYTHVEVCQNHWJRB-OAHLLOKOSA-N
MW497.53 g/mol
LogP1.97
Rot. Bonds3

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

(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (PubChem CID 92501814) has the molecular formula C24H23N3O7S and a molecular weight of 497.53 g/mol. Its IUPAC name is (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
PubChem CID92501814
Molecular FormulaC24H23N3O7S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3cc4ccccc4oc3=O)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C24H23N3O7S/c1-14-11-18-20(33-15(2)22(28)25-18)13-21(14)35(31,32)27-9-7-26(8-10-27)23(29)17-12-16-5-3-4-6-19(16)34-24(17)30/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,28)/t15-/m1/s1
InChIKeyYTHVEVCQNHWJRB-OAHLLOKOSA-N
XLogP1.97
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067269
(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067197
(2R)-2,6-dimethyl-7-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067292
(2R)-7-[4-(3-methoxybenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067238
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53064832
(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067273
(2R)-7-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067246
4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide
CID 92870949
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
3-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]chromen-2-one
CID 53078770
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one (CID 92501814) is (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCN(C(=O)c3cc4ccccc4oc3=O)CC1)O[C@H](C)C(=O)N2.
What is the InChIKey of (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
The InChIKey is YTHVEVCQNHWJRB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N3O7S/c1-14-11-18-20(33-15(2)22(28)25-18)13-21(14)35(31,32)27-9-7-26(8-10-27)23(29)17-12-16-5-3-4-6-19(16)34-24(17)30/h3-6,11-13,15H,7-10H2,1-2H3,(H,25,28)/t15-/m1/s1.
What are the key properties of (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one?
(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one has a molecular weight of 497.53 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 92501814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).