7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide

C22H21F2IN2O4 — CID 58595325

IUPAC7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide
SMILESCc1cc(I)ccc1N1COC(=O)c2cc(C(=O)NC3CCCC[C@@H]3O)c(F)c(F)c21
InChIInChI=1S/C22H21F2IN2O4/c1-11-8-12(25)6-7-16(11)27-10-31-22(30)14-9-13(18(23)19(24)20(14)27)21(29)26-15-4-2-3-5-17(15)28/h6-9,15,17,28H,2-5,10H2,1H3,(H,26,29)/t15?,17-/m0/s1
InChIKeyXSOLUTJEGVLXAN-LWKPJOBUSA-N
MW542.32 g/mol
LogP4.18
Rot. Bonds3

About 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide

7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide (PubChem CID 58595325) has the molecular formula C22H21F2IN2O4 and a molecular weight of 542.32 g/mol. Its IUPAC name is 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide
PubChem CID58595325
Molecular FormulaC22H21F2IN2O4
Molecular Weight542.32 g/mol
Exact Mass542.05
IUPAC Name7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide
SMILESCc1cc(I)ccc1N1COC(=O)c2cc(C(=O)NC3CCCC[C@@H]3O)c(F)c(F)c21
InChIInChI=1S/C22H21F2IN2O4/c1-11-8-12(25)6-7-16(11)27-10-31-22(30)14-9-13(18(23)19(24)20(14)27)21(29)26-15-4-2-3-5-17(15)28/h6-9,15,17,28H,2-5,10H2,1H3,(H,26,29)/t15?,17-/m0/s1
InChIKeyXSOLUTJEGVLXAN-LWKPJOBUSA-N
XLogP4.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.32
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide?
The IUPAC name of 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide (CID 58595325) is 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide.
What is the SMILES notation for 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide?
The canonical SMILES for 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide is Cc1cc(I)ccc1N1COC(=O)c2cc(C(=O)NC3CCCC[C@@H]3O)c(F)c(F)c21.
What is the InChIKey of 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide?
The InChIKey is XSOLUTJEGVLXAN-LWKPJOBUSA-N. The full InChI is InChI=1S/C22H21F2IN2O4/c1-11-8-12(25)6-7-16(11)27-10-31-22(30)14-9-13(18(23)19(24)20(14)27)21(29)26-15-4-2-3-5-17(15)28/h6-9,15,17,28H,2-5,10H2,1H3,(H,26,29)/t15?,17-/m0/s1.
What are the key properties of 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide?
7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide has a molecular weight of 542.32 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-N-[(2S)-2-hydroxycyclohexyl]-1-(4-iodo-2-methylphenyl)-4-oxo-2H-3,1-benzoxazine-6-carboxamide is sourced from PubChem (CID 58595325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).