2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile

C23H23ClF2N4O2 — CID 67498212

IUPAC2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile
SMILESCN(CC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)C1CNc2cccc(C#N)c2O1
InChIInChI=1S/C23H23ClF2N4O2/c1-29(20-13-28-19-4-2-3-16(12-27)21(19)32-20)14-23(26)7-9-30(10-8-23)22(31)15-5-6-18(25)17(24)11-15/h2-6,11,20,28H,7-10,13-14H2,1H3
InChIKeyOHJXIWWQZBJJFI-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.06
Rot. Bonds4

About 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile

2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile (PubChem CID 67498212) has the molecular formula C23H23ClF2N4O2 and a molecular weight of 460.91 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile
PubChem CID67498212
Molecular FormulaC23H23ClF2N4O2
Molecular Weight460.91 g/mol
Exact Mass460.15
IUPAC Name2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile
SMILESCN(CC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)C1CNc2cccc(C#N)c2O1
InChIInChI=1S/C23H23ClF2N4O2/c1-29(20-13-28-19-4-2-3-16(12-27)21(19)32-20)14-23(26)7-9-30(10-8-23)22(31)15-5-6-18(25)17(24)11-15/h2-6,11,20,28H,7-10,13-14H2,1H3
InChIKeyOHJXIWWQZBJJFI-UHFFFAOYSA-N
XLogP4.06
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile with MolForge

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Related Compounds

(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile
CID 129384140
2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile
CID 142772493
2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane
CID 162253635
(3-chloro-4-fluorophenyl)-[(4R)-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124870354
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
CID 158929508
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
4-(3-chloro-4-fluorobenzoyl)morpholine-2-carbonitrile
CID 81435497
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(4-pyridin-2-ylsulfanylbutyl)piperidin-1-yl]methanone
CID 158217369
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-[(5-methoxy-2-pyridinyl)oxy]butyl]piperidin-1-yl]methanone
CID 160876263

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile?
The IUPAC name of 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile (CID 67498212) is 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile is CN(CC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1)C1CNc2cccc(C#N)c2O1.
What is the InChIKey of 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile?
The InChIKey is OHJXIWWQZBJJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4O2/c1-29(20-13-28-19-4-2-3-16(12-27)21(19)32-20)14-23(26)7-9-30(10-8-23)22(31)15-5-6-18(25)17(24)11-15/h2-6,11,20,28H,7-10,13-14H2,1H3.
What are the key properties of 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile?
2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile has a molecular weight of 460.91 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile is sourced from PubChem (CID 67498212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).