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

C26H31FN4O5S — CID 99734259

IUPAC(2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C26H31FN4O5S/c1-17-14-21-23(36-18(2)25(32)28-21)15-24(17)37(34,35)31-9-5-6-19(16-31)26(33)30-12-10-29(11-13-30)22-8-4-3-7-20(22)27/h3-4,7-8,14-15,18-19H,5-6,9-13,16H2,1-2H3,(H,28,32)/t18-,19+/m0/s1
InChIKeyUQXNUTOHVAFTOA-RBUKOAKNSA-N
MW530.62 g/mol
LogP2.60
Rot. Bonds4

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

(2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 99734259) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID99734259
Molecular FormulaC26H31FN4O5S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Name(2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C26H31FN4O5S/c1-17-14-21-23(36-18(2)25(32)28-21)15-24(17)37(34,35)31-9-5-6-19(16-31)26(33)30-12-10-29(11-13-30)22-8-4-3-7-20(22)27/h3-4,7-8,14-15,18-19H,5-6,9-13,16H2,1-2H3,(H,28,32)/t18-,19+/m0/s1
InChIKeyUQXNUTOHVAFTOA-RBUKOAKNSA-N
XLogP2.60
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
(2S)-2,6-dimethyl-7-[(3R)-3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745648
(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 93053511
7-[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 50764850
(3S)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-fluoro-4-methylphenyl)piperidine-3-carboxamide
CID 99734256
(3R)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697678
(3S)-N-(2,4-difluorophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 98697679
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50764842
(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-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-ethyl-6-methylphenyl)piperidine-3-carboxamide
CID 93053514

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one (CID 99734259) is (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C1)O[C@@H](C)C(=O)N2.
What is the InChIKey of (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is UQXNUTOHVAFTOA-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H31FN4O5S/c1-17-14-21-23(36-18(2)25(32)28-21)15-24(17)37(34,35)31-9-5-6-19(16-31)26(33)30-12-10-29(11-13-30)22-8-4-3-7-20(22)27/h3-4,7-8,14-15,18-19H,5-6,9-13,16H2,1-2H3,(H,28,32)/t18-,19+/m0/s1.
What are the key properties of (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one?
(2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 530.62 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 99734259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).