1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

C26H23ClFN3O3 — CID 59367935

IUPAC1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)c(-c4ccco4)cc3O2)CC1
InChIInChI=1S/C26H23ClFN3O3/c27-20-13-21-23(12-19(20)22-2-1-11-33-22)34-24(15-30-21)25(32)31-9-7-26(16-29,8-10-31)14-17-3-5-18(28)6-4-17/h1-6,11-13,24,30H,7-10,14-15H2
InChIKeyOXDUQOMNFFQDIB-UHFFFAOYSA-N
MW479.94 g/mol
LogP5.29
Rot. Bonds4

About 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile

1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 59367935) has the molecular formula C26H23ClFN3O3 and a molecular weight of 479.94 g/mol. Its IUPAC name is 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID59367935
Molecular FormulaC26H23ClFN3O3
Molecular Weight479.94 g/mol
Exact Mass479.14
IUPAC Name1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)c(-c4ccco4)cc3O2)CC1
InChIInChI=1S/C26H23ClFN3O3/c27-20-13-21-23(12-19(20)22-2-1-11-33-22)34-24(15-30-21)25(32)31-9-7-26(16-29,8-10-31)14-17-3-5-18(28)6-4-17/h1-6,11-13,24,30H,7-10,14-15H2
InChIKeyOXDUQOMNFFQDIB-UHFFFAOYSA-N
XLogP5.29
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.94
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-chloro-7-pyrazol-1-yl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367874
1-[6-chloro-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 46245092
[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate
CID 59368066
2-bromoethanol;1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile;bis(1-[6-chloro-7-(dimethylamino)-4-(2-hydroxyethyl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile)
CID 159782632
1-[6-chloro-7-(dimethylamino)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbaldehyde
CID 89060576
1-(6-chloro-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367893
1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367877
6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-thiophen-3-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 149158615
1-[6-chloro-4-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367958
tert-butyl 6-chloro-2-[4-[(4-chlorophenyl)methyl]-4-cyanopiperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;bis(1-(6-chloro-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile);6-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid;4-[(4-chlorophenyl)methyl]piperidine-4-carbonitrile
CID 159907692
1-[6-chloro-4-[2-(dimethylamino)acetyl]-7-methoxy-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 46244198
tert-butyl 7-(2-amino-2-oxoethoxy)-6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59368040

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 59367935) is 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)c(-c4ccco4)cc3O2)CC1.
What is the InChIKey of 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is OXDUQOMNFFQDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O3/c27-20-13-21-23(12-19(20)22-2-1-11-33-22)34-24(15-30-21)25(32)31-9-7-26(16-29,8-10-31)14-17-3-5-18(28)6-4-17/h1-6,11-13,24,30H,7-10,14-15H2.
What are the key properties of 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 479.94 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 59367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).