2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide

C29H35Cl2FN4O4 — CID 59763442

IUPAC2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide
SMILESCN1C(=O)OC2(CCN(CCC(C(=O)NCCN3CCOCC3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H35Cl2FN4O4/c1-34-26-5-3-21(32)19-23(26)29(40-28(34)38)7-11-35(12-8-29)10-6-22(20-2-4-24(30)25(31)18-20)27(37)33-9-13-36-14-16-39-17-15-36/h2-5,18-19,22H,6-17H2,1H3,(H,33,37)
InChIKeySCEQAOBKEVKJGE-UHFFFAOYSA-N
MW593.53 g/mol
LogP4.63
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide

2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 59763442) has the molecular formula C29H35Cl2FN4O4 and a molecular weight of 593.53 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide
PubChem CID59763442
Molecular FormulaC29H35Cl2FN4O4
Molecular Weight593.53 g/mol
Exact Mass592.20
IUPAC Name2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide
SMILESCN1C(=O)OC2(CCN(CCC(C(=O)NCCN3CCOCC3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21
InChIInChI=1S/C29H35Cl2FN4O4/c1-34-26-5-3-21(32)19-23(26)29(40-28(34)38)7-11-35(12-8-29)10-6-22(20-2-4-24(30)25(31)18-20)27(37)33-9-13-36-14-16-39-17-15-36/h2-5,18-19,22H,6-17H2,1H3,(H,33,37)
InChIKeySCEQAOBKEVKJGE-UHFFFAOYSA-N
XLogP4.63
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide (CID 59763442) is 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide is CN1C(=O)OC2(CCN(CCC(C(=O)NCCN3CCOCC3)c3ccc(Cl)c(Cl)c3)CC2)c2cc(F)ccc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide?
The InChIKey is SCEQAOBKEVKJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2FN4O4/c1-34-26-5-3-21(32)19-23(26)29(40-28(34)38)7-11-35(12-8-29)10-6-22(20-2-4-24(30)25(31)18-20)27(37)33-9-13-36-14-16-39-17-15-36/h2-5,18-19,22H,6-17H2,1H3,(H,33,37).
What are the key properties of 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide?
2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 593.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-(6-fluoro-1-methyl-2-oxospiro[3,1-benzoxazine-4,4'-piperidine]-1'-yl)-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 59763442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).