[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate

C24H23ClFN3O5 — CID 59368066

IUPAC[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)c(OCOC=O)cc3O2)CC1
InChIInChI=1S/C24H23ClFN3O5/c25-18-9-19-21(10-20(18)33-15-32-14-30)34-22(12-28-19)23(31)29-7-5-24(13-27,6-8-29)11-16-1-3-17(26)4-2-16/h1-4,9-10,14,22,28H,5-8,11-12,15H2
InChIKeyZRSIJACBEJMELR-UHFFFAOYSA-N
MW487.92 g/mol
LogP3.54
Rot. Bonds7

About [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate

[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate (PubChem CID 59368066) has the molecular formula C24H23ClFN3O5 and a molecular weight of 487.92 g/mol. Its IUPAC name is [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate.

Molecular Properties

Compound Name[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate
PubChem CID59368066
Molecular FormulaC24H23ClFN3O5
Molecular Weight487.92 g/mol
Exact Mass487.13
IUPAC Name[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate
SMILESN#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)c(OCOC=O)cc3O2)CC1
InChIInChI=1S/C24H23ClFN3O5/c25-18-9-19-21(10-20(18)33-15-32-14-30)34-22(12-28-19)23(31)29-7-5-24(13-27,6-8-29)11-16-1-3-17(26)4-2-16/h1-4,9-10,14,22,28H,5-8,11-12,15H2
InChIKeyZRSIJACBEJMELR-UHFFFAOYSA-N
XLogP3.54
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate?
The IUPAC name of [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) is [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate.
What is the SMILES notation for [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate?
The canonical SMILES for [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate is N#CC1(Cc2ccc(F)cc2)CCN(C(=O)C2CNc3cc(Cl)c(OCOC=O)cc3O2)CC1.
What is the InChIKey of [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate?
The InChIKey is ZRSIJACBEJMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O5/c25-18-9-19-21(10-20(18)33-15-32-14-30)34-22(12-28-19)23(31)29-7-5-24(13-27,6-8-29)11-16-1-3-17(26)4-2-16/h1-4,9-10,14,22,28H,5-8,11-12,15H2.
What are the key properties of [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate?
[6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate has a molecular weight of 487.92 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]oxymethyl formate is sourced from PubChem (CID 59368066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).