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

C24H22ClFN6O2 — CID 59367958

IUPAC1-[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
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CN(c3ncn[nH]3)c3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C24H22ClFN6O2/c25-17-3-6-20-19(11-17)32(23-28-15-29-30-23)13-21(34-20)22(33)31-9-7-24(14-27,8-10-31)12-16-1-4-18(26)5-2-16/h1-6,11,15,21H,7-10,12-13H2,(H,28,29,30)
InChIKeyCSCNUCKSWUNXIR-UHFFFAOYSA-N
MW480.93 g/mol
LogP3.87
Rot. Bonds4

About 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

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 (PubChem CID 59367958) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID59367958
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name1-[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
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CN(c3ncn[nH]3)c3cc(Cl)ccc3O2)CC1
InChIInChI=1S/C24H22ClFN6O2/c25-17-3-6-20-19(11-17)32(23-28-15-29-30-23)13-21(34-20)22(33)31-9-7-24(14-27,8-10-31)12-16-1-4-18(26)5-2-16/h1-6,11,15,21H,7-10,12-13H2,(H,28,29,30)
InChIKeyCSCNUCKSWUNXIR-UHFFFAOYSA-N
XLogP3.87
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-pyrazol-1-yl-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367874
tert-butyl 7-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-phenylmethoxy-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59367888
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
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
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-7-(3-methylpyrazol-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 46245092
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-7-(furan-2-yl)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 59367935
[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
methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CN(c3ncn[nH]3)c3cc(Cl)ccc3O2)CC1.
What is the InChIKey of 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?
The InChIKey is CSCNUCKSWUNXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c25-17-3-6-20-19(11-17)32(23-28-15-29-30-23)13-21(34-20)22(33)31-9-7-24(14-27,8-10-31)12-16-1-4-18(26)5-2-16/h1-6,11,15,21H,7-10,12-13H2,(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 480.93 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59367958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).