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

C22H21ClFN3O3 — CID 46244115

IUPAC1-(6-chloro-7-hydroxy-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(O)cc3O2)CC1
InChIInChI=1S/C22H21ClFN3O3/c23-16-9-17-19(10-18(16)28)30-20(12-26-17)21(29)27-7-5-22(13-25,6-8-27)11-14-1-3-15(24)4-2-14/h1-4,9-10,20,26,28H,5-8,11-12H2
InChIKeyDCKGQPLDXDXPNS-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.73
Rot. Bonds3

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

1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 46244115) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is 1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID46244115
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name1-(6-chloro-7-hydroxy-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(O)cc3O2)CC1
InChIInChI=1S/C22H21ClFN3O3/c23-16-9-17-19(10-18(16)28)30-20(12-26-17)21(29)27-7-5-22(13-25,6-8-27)11-14-1-3-15(24)4-2-14/h1-4,9-10,20,26,28H,5-8,11-12H2
InChIKeyDCKGQPLDXDXPNS-UHFFFAOYSA-N
XLogP3.73
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 46244115) is 1-(6-chloro-7-hydroxy-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-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(6-chloro-7-hydroxy-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(O)cc3O2)CC1.
What is the InChIKey of 1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is DCKGQPLDXDXPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c23-16-9-17-19(10-18(16)28)30-20(12-26-17)21(29)27-7-5-22(13-25,6-8-27)11-14-1-3-15(24)4-2-14/h1-4,9-10,20,26,28H,5-8,11-12H2.
What are the key properties of 1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 429.88 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-hydroxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 46244115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).