[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone

C21H21Cl2FN2O4 — CID 134347057

IUPAC[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone
SMILESO=C(c1cc2c(cc1F)OCCN2)N1CCC(O)(COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H21Cl2FN2O4/c22-13-1-2-18(15(23)9-13)30-12-21(28)3-6-26(7-4-21)20(27)14-10-17-19(11-16(14)24)29-8-5-25-17/h1-2,9-11,25,28H,3-8,12H2
InChIKeyVYGDEJLMMWJEFH-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.98
Rot. Bonds4

About [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone

[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone (PubChem CID 134347057) has the molecular formula C21H21Cl2FN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone
PubChem CID134347057
Molecular FormulaC21H21Cl2FN2O4
Molecular Weight455.31 g/mol
Exact Mass454.09
IUPAC Name[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone
SMILESO=C(c1cc2c(cc1F)OCCN2)N1CCC(O)(COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C21H21Cl2FN2O4/c22-13-1-2-18(15(23)9-13)30-12-21(28)3-6-26(7-4-21)20(27)14-10-17-19(11-16(14)24)29-8-5-25-17/h1-2,9-11,25,28H,3-8,12H2
InChIKeyVYGDEJLMMWJEFH-UHFFFAOYSA-N
XLogP3.98
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-2H-1,4-benzoxazin-3(4H)-one
CID 134226591
2-[(3S)-6-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
CID 155528866
N-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propoxymethyl]-3-methyl-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134806466
4-{6-[2-(2-Chloro-4-fluorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL}-N-(cyclopropylmethyl)butanamide
CID 46035414
N-(4-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134805456
4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 46035119
4-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 46035120
4-[6-[2-(2-chloro-4-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methoxyethyl)butanamide
CID 46035319
N-(3-chlorophenyl)-3-methyl-3-(4-morpholin-4-ylbutyl)-2,4-dihydro-1,4-benzoxazine-6-carboxamide
CID 134809191
N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-3-oxo-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazine-6-carboxamide
CID 3222988
N-(3-chloro-4-fluorophenyl)-2,2-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3222989
4-[(2-chloro-6-fluorophenyl)methyl]-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide
CID 3223069

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone?
The IUPAC name of [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone (CID 134347057) is [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone?
The canonical SMILES for [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone is O=C(c1cc2c(cc1F)OCCN2)N1CCC(O)(COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone?
The InChIKey is VYGDEJLMMWJEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN2O4/c22-13-1-2-18(15(23)9-13)30-12-21(28)3-6-26(7-4-21)20(27)14-10-17-19(11-16(14)24)29-8-5-25-17/h1-2,9-11,25,28H,3-8,12H2.
What are the key properties of [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone?
[4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone has a molecular weight of 455.31 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenoxy)methyl]-4-hydroxypiperidin-1-yl]-(7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methanone is sourced from PubChem (CID 134347057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).