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

C23H21ClFN3O4 — CID 59367877

IUPAC1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)NC(=O)C(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C23H21ClFN3O4/c1-31-18-11-19-17(10-16(18)24)27-21(29)20(32-19)22(30)28-8-6-23(13-26,7-9-28)12-14-2-4-15(25)5-3-14/h2-5,10-11,20H,6-9,12H2,1H3,(H,27,29)
InChIKeySWHNYCUPPPMVMA-UHFFFAOYSA-N
MW457.89 g/mol
LogP3.56
Rot. Bonds4

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

1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 59367877) has the molecular formula C23H21ClFN3O4 and a molecular weight of 457.89 g/mol. Its IUPAC name is 1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID59367877
Molecular FormulaC23H21ClFN3O4
Molecular Weight457.89 g/mol
Exact Mass457.12
IUPAC Name1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)NC(=O)C(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C23H21ClFN3O4/c1-31-18-11-19-17(10-16(18)24)27-21(29)20(32-19)22(30)28-8-6-23(13-26,7-9-28)12-14-2-4-15(25)5-3-14/h2-5,10-11,20H,6-9,12H2,1H3,(H,27,29)
InChIKeySWHNYCUPPPMVMA-UHFFFAOYSA-N
XLogP3.56
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 59367877) is 1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is COc1cc2c(cc1Cl)NC(=O)C(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is SWHNYCUPPPMVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O4/c1-31-18-11-19-17(10-16(18)24)27-21(29)20(32-19)22(30)28-8-6-23(13-26,7-9-28)12-14-2-4-15(25)5-3-14/h2-5,10-11,20H,6-9,12H2,1H3,(H,27,29).
What are the key properties of 1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-(6-chloro-7-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 457.89 g/mol, XLogP of 3.56, 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-methoxy-3-oxo-4H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 59367877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).