8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

C20H20Cl2N2O4 — CID 59789251

IUPAC8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(O)cc2C(O)CNC2(Cc3ccc(Cl)cc3Cl)CC2)N1
InChIInChI=1S/C20H20Cl2N2O4/c21-12-2-1-11(15(22)5-12)8-20(3-4-20)23-9-17(26)14-6-13(25)7-16-19(14)28-10-18(27)24-16/h1-2,5-7,17,23,25-26H,3-4,8-10H2,(H,24,27)
InChIKeyRXMFHPZSHAAGBQ-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.43
Rot. Bonds6

About 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 59789251) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID59789251
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(O)cc2C(O)CNC2(Cc3ccc(Cl)cc3Cl)CC2)N1
InChIInChI=1S/C20H20Cl2N2O4/c21-12-2-1-11(15(22)5-12)8-20(3-4-20)23-9-17(26)14-6-13(25)7-16-19(14)28-10-18(27)24-16/h1-2,5-7,17,23,25-26H,3-4,8-10H2,(H,24,27)
InChIKeyRXMFHPZSHAAGBQ-UHFFFAOYSA-N
XLogP3.43
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid
CID 11533341
6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 58081386
6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 155249779
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 160512996
4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid
CID 137446050
8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
CID 160630942
8-[2-[[4-[3-(cyclopropylmethyl)-2-oxobenzimidazol-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 59796466
6-hydroxy-8-[1-hydroxy-2-[[4-(3-hydroxy-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl)-2-methylbutan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 21072856
(E)-but-2-enedioic acid;2-(3,5-difluorophenyl)ethyl-[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]-dimethylazanium
CID 69497287
[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 122698079
(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 25066852

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one (CID 59789251) is 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is O=C1COc2c(cc(O)cc2C(O)CNC2(Cc3ccc(Cl)cc3Cl)CC2)N1.
What is the InChIKey of 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is RXMFHPZSHAAGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O4/c21-12-2-1-11(15(22)5-12)8-20(3-4-20)23-9-17(26)14-6-13(25)7-16-19(14)28-10-18(27)24-16/h1-2,5-7,17,23,25-26H,3-4,8-10H2,(H,24,27).
What are the key properties of 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one?
8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 423.30 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59789251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).