4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]

C19H25BFNO4 — CID 171113490

IUPAC4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]
SMILESCOc1ccc2c(c1)OC1(CNC1)CC2=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BFNO4/c1-17(2)18(3,4)26-20(25-17)16(21)14-9-19(10-22-11-19)24-15-8-12(23-5)6-7-13(14)15/h6-8,22H,9-11H2,1-5H3
InChIKeySKXNBIRCIMWNDH-UHFFFAOYSA-N
MW361.22 g/mol
LogP3.13
Rot. Bonds2

About 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]

4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine] (PubChem CID 171113490) has the molecular formula C19H25BFNO4 and a molecular weight of 361.22 g/mol. Its IUPAC name is 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine].

Molecular Properties

Compound Name4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]
PubChem CID171113490
Molecular FormulaC19H25BFNO4
Molecular Weight361.22 g/mol
Exact Mass361.19
IUPAC Name4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]
SMILESCOc1ccc2c(c1)OC1(CNC1)CC2=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BFNO4/c1-17(2)18(3,4)26-20(25-17)16(21)14-9-19(10-22-11-19)24-15-8-12(23-5)6-7-13(14)15/h6-8,22H,9-11H2,1-5H3
InChIKeySKXNBIRCIMWNDH-UHFFFAOYSA-N
XLogP3.13
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,3'-azetidine]
CID 171113486
2-[fluoro(spiro[3H-chromene-2,1'-cyclopentane]-4-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114452
6-chloro-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,4'-piperidine]
CID 171113481
6-methoxyspiro[3H-chromene-2,3'-azetidine]-4-one
CID 121207107
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3H-chromene-2,1'-cyclobutane]-5-ol
CID 171113848
2-[fluoro-(5-fluoro-2,3-dihydroinden-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114571
(2R)-2-(difluoromethyl)-2-hydroxy-7-methoxy-3H-chromen-4-one
CID 691652
7-methoxyspiro[3H-chromene-2,1'-cyclooctane]-4-one
CID 114672429
6-bromo-4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,3-dihydro-1H-isoquinoline
CID 171112823
7-methoxyspiro[3,4-dihydrochromene-2,3'-pyrrolidine]-4-ol
CID 82045910
2-[fluoro-(6-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114607
6-methoxyspiro[3,4-dihydrochromene-2,3'-pyrrolidine];hydrochloride
CID 121207060

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]?
The IUPAC name of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine] (CID 171113490) is 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine].
What is the SMILES notation for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]?
The canonical SMILES for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine] is COc1ccc2c(c1)OC1(CNC1)CC2=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]?
The InChIKey is SKXNBIRCIMWNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BFNO4/c1-17(2)18(3,4)26-20(25-17)16(21)14-9-19(10-22-11-19)24-15-8-12(23-5)6-7-13(14)15/h6-8,22H,9-11H2,1-5H3.
What are the key properties of 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine]?
4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine] has a molecular weight of 361.22 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-7-methoxyspiro[3H-chromene-2,3'-azetidine] is sourced from PubChem (CID 171113490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).