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

C23H23ClFN3O3 — CID 46244030

IUPAC1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C23H23ClFN3O3/c1-30-19-11-20-18(10-17(19)24)27-13-21(31-20)22(29)28-8-6-23(14-26,7-9-28)12-15-2-4-16(25)5-3-15/h2-5,10-11,21,27H,6-9,12-13H2,1H3
InChIKeyHSJLQORFCHFFPR-UHFFFAOYSA-N
MW443.91 g/mol
LogP4.04
Rot. Bonds4

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

1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 46244030) has the molecular formula C23H23ClFN3O3 and a molecular weight of 443.91 g/mol. Its IUPAC name is 1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID46244030
Molecular FormulaC23H23ClFN3O3
Molecular Weight443.91 g/mol
Exact Mass443.14
IUPAC Name1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESCOc1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2
InChIInChI=1S/C23H23ClFN3O3/c1-30-19-11-20-18(10-17(19)24)27-13-21(31-20)22(29)28-8-6-23(14-26,7-9-28)12-15-2-4-16(25)5-3-15/h2-5,10-11,21,27H,6-9,12-13H2,1H3
InChIKeyHSJLQORFCHFFPR-UHFFFAOYSA-N
XLogP4.04
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 46244030) is 1-(6-chloro-7-methoxy-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-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is COc1cc2c(cc1Cl)NCC(C(=O)N1CCC(C#N)(Cc3ccc(F)cc3)CC1)O2.
What is the InChIKey of 1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is HSJLQORFCHFFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O3/c1-30-19-11-20-18(10-17(19)24)27-13-21(31-20)22(29)28-8-6-23(14-26,7-9-28)12-15-2-4-16(25)5-3-15/h2-5,10-11,21,27H,6-9,12-13H2,1H3.
What are the key properties of 1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-(6-chloro-7-methoxy-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 443.91 g/mol, XLogP of 4.04, 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-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 46244030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).