7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one

C22H21F2IN2O4 — CID 22243978

IUPAC7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one
SMILESCc1cc(I)ccc1N1COC(=O)c2cc(C(=O)N3CCCCC3CO)c(F)c(F)c21
InChIInChI=1S/C22H21F2IN2O4/c1-12-8-13(25)5-6-17(12)27-11-31-22(30)16-9-15(18(23)19(24)20(16)27)21(29)26-7-3-2-4-14(26)10-28/h5-6,8-9,14,28H,2-4,7,10-11H2,1H3
InChIKeyVZBNICWVFAZIDB-UHFFFAOYSA-N
MW542.32 g/mol
LogP4.13
Rot. Bonds3

About 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one

7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one (PubChem CID 22243978) has the molecular formula C22H21F2IN2O4 and a molecular weight of 542.32 g/mol. Its IUPAC name is 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one
PubChem CID22243978
Molecular FormulaC22H21F2IN2O4
Molecular Weight542.32 g/mol
Exact Mass542.05
IUPAC Name7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one
SMILESCc1cc(I)ccc1N1COC(=O)c2cc(C(=O)N3CCCCC3CO)c(F)c(F)c21
InChIInChI=1S/C22H21F2IN2O4/c1-12-8-13(25)5-6-17(12)27-11-31-22(30)16-9-15(18(23)19(24)20(16)27)21(29)26-7-3-2-4-14(26)10-28/h5-6,8-9,14,28H,2-4,7,10-11H2,1H3
InChIKeyVZBNICWVFAZIDB-UHFFFAOYSA-N
XLogP4.13
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-fluoro-3-methylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103295962
3,4-difluoro-5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-2-(4-iodo-2-methylanilino)benzoic acid
CID 22244059
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
(2-bromo-5-iodophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104955450
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
(2,6-difluoro-3-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 82815937
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
[2-(hydroxymethyl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 43421327
(4-amino-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94007740

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one?
The IUPAC name of 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one (CID 22243978) is 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one.
What is the SMILES notation for 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one?
The canonical SMILES for 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one is Cc1cc(I)ccc1N1COC(=O)c2cc(C(=O)N3CCCCC3CO)c(F)c(F)c21.
What is the InChIKey of 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one?
The InChIKey is VZBNICWVFAZIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2IN2O4/c1-12-8-13(25)5-6-17(12)27-11-31-22(30)16-9-15(18(23)19(24)20(16)27)21(29)26-7-3-2-4-14(26)10-28/h5-6,8-9,14,28H,2-4,7,10-11H2,1H3.
What are the key properties of 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one?
7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one has a molecular weight of 542.32 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-6-[2-(hydroxymethyl)piperidine-1-carbonyl]-1-(4-iodo-2-methylphenyl)-2H-3,1-benzoxazin-4-one is sourced from PubChem (CID 22243978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).