(2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

C23H28N2O5 — CID 95803769

IUPAC(2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc([C@H](O)c3ccco3)cc2N(CC(=O)N2CCC(C)CC2)C1=O
InChIInChI=1S/C23H28N2O5/c1-3-18-23(28)25(14-21(26)24-10-8-15(2)9-11-24)17-13-16(6-7-19(17)30-18)22(27)20-5-4-12-29-20/h4-7,12-13,15,18,22,27H,3,8-11,14H2,1-2H3/t18-,22-/m0/s1
InChIKeyHGQWXJBEKCQPOV-AVRDEDQJSA-N
MW412.49 g/mol
LogP3.12
Rot. Bonds5

About (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

(2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 95803769) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID95803769
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2ccc([C@H](O)c3ccco3)cc2N(CC(=O)N2CCC(C)CC2)C1=O
InChIInChI=1S/C23H28N2O5/c1-3-18-23(28)25(14-21(26)24-10-8-15(2)9-11-24)17-13-16(6-7-19(17)30-18)22(27)20-5-4-12-29-20/h4-7,12-13,15,18,22,27H,3,8-11,14H2,1-2H3/t18-,22-/m0/s1
InChIKeyHGQWXJBEKCQPOV-AVRDEDQJSA-N
XLogP3.12
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-ethyl-6-[(R)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 95803771
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
6-chloro-2-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 3526127
(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 6964987
2,4-diethyl-6-[hydroxy(pyrrolidin-2-yl)methyl]-1,4-benzoxazin-3-one
CID 82339706
2-[6-(1-aminobutyl)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82028591
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 4992824
ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate
CID 3237915
6-(1-aminopropyl)-2-ethyl-4-(2-methylprop-2-enyl)-1,4-benzoxazin-3-one
CID 82025915
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
CID 92746843
5-(furan-2-yl)-5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 51249918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 95803769) is (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is CC[C@@H]1Oc2ccc([C@H](O)c3ccco3)cc2N(CC(=O)N2CCC(C)CC2)C1=O.
What is the InChIKey of (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is HGQWXJBEKCQPOV-AVRDEDQJSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-3-18-23(28)25(14-21(26)24-10-8-15(2)9-11-24)17-13-16(6-7-19(17)30-18)22(27)20-5-4-12-29-20/h4-7,12-13,15,18,22,27H,3,8-11,14H2,1-2H3/t18-,22-/m0/s1.
What are the key properties of (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
(2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 412.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-6-[(S)-furan-2-yl(hydroxy)methyl]-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 95803769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).