1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

C29H23ClFN3O4 — CID 58917017

IUPAC1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)c3cn(CC(=O)c4cccc(F)c4)c4cc(Cl)ccc34)CC2)O1
InChIInChI=1S/C29H23ClFN3O4/c30-19-8-9-21-22(16-34(25(21)15-19)17-26(35)18-4-3-5-20(31)14-18)27(36)33-12-10-29(11-13-33)23-6-1-2-7-24(23)32-28(37)38-29/h1-9,14-16H,10-13,17H2,(H,32,37)
InChIKeyAASYKQQNOKZEGV-UHFFFAOYSA-N
MW531.97 g/mol
LogP6.01
Rot. Bonds4

About 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 58917017) has the molecular formula C29H23ClFN3O4 and a molecular weight of 531.97 g/mol. Its IUPAC name is 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

Compound Name1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
PubChem CID58917017
Molecular FormulaC29H23ClFN3O4
Molecular Weight531.97 g/mol
Exact Mass531.14
IUPAC Name1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
SMILESO=C1Nc2ccccc2C2(CCN(C(=O)c3cn(CC(=O)c4cccc(F)c4)c4cc(Cl)ccc34)CC2)O1
InChIInChI=1S/C29H23ClFN3O4/c30-19-8-9-21-22(16-34(25(21)15-19)17-26(35)18-4-3-5-20(31)14-18)27(36)33-12-10-29(11-13-33)23-6-1-2-7-24(23)32-28(37)38-29/h1-9,14-16H,10-13,17H2,(H,32,37)
InChIKeyAASYKQQNOKZEGV-UHFFFAOYSA-N
XLogP6.01
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.97
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The IUPAC name of 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 58917017) is 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.
What is the SMILES notation for 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The canonical SMILES for 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is O=C1Nc2ccccc2C2(CCN(C(=O)c3cn(CC(=O)c4cccc(F)c4)c4cc(Cl)ccc34)CC2)O1.
What is the InChIKey of 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
The InChIKey is AASYKQQNOKZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O4/c30-19-8-9-21-22(16-34(25(21)15-19)17-26(35)18-4-3-5-20(31)14-18)27(36)33-12-10-29(11-13-33)23-6-1-2-7-24(23)32-28(37)38-29/h1-9,14-16H,10-13,17H2,(H,32,37).
What are the key properties of 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?
1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 531.97 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-chloro-1-[2-(3-fluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 58917017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).