2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]

C17H23BN2O3 — CID 123782822

IUPAC2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]
SMILESCC1=NC2(COC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N1
InChIInChI=1S/C17H23BN2O3/c1-11-19-14-8-12(18-22-15(2,3)16(4,5)23-18)6-7-13(14)17(20-11)9-21-10-17/h6-8H,9-10H2,1-5H3,(H,19,20)
InChIKeyUUWLFXBPDRWTOB-UHFFFAOYSA-N
MW314.19 g/mol
LogP2.06
Rot. Bonds1

About 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]

2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane] (PubChem CID 123782822) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane].

Molecular Properties

Compound Name2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]
PubChem CID123782822
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]
SMILESCC1=NC2(COC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N1
InChIInChI=1S/C17H23BN2O3/c1-11-19-14-8-12(18-22-15(2,3)16(4,5)23-18)6-7-13(14)17(20-11)9-21-10-17/h6-8H,9-10H2,1-5H3,(H,19,20)
InChIKeyUUWLFXBPDRWTOB-UHFFFAOYSA-N
XLogP2.06
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 52.06
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

4,4-dimethyl-2-[(2S)-pyrrolidin-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinazoline;methanethiol
CID 144634077
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 68989993
2-[3-chloro-4-(oxetan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645003
4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane
CID 178037002
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
1'-[(2R)-2-hydroxypropanoyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901880
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
1'-(oxane-4-carbonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 156901877
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,5-tetrahydro-4,1-benzoxazepine
CID 138039598
2,2-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline
CID 156708955
CID 163431585
CID 163431585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]?
The IUPAC name of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane] (CID 123782822) is 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane].
What is the SMILES notation for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]?
The canonical SMILES for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane] is CC1=NC2(COC2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2N1.
What is the InChIKey of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]?
The InChIKey is UUWLFXBPDRWTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/c1-11-19-14-8-12(18-22-15(2,3)16(4,5)23-18)6-7-13(14)17(20-11)9-21-10-17/h6-8H,9-10H2,1-5H3,(H,19,20).
What are the key properties of 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane]?
2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane] has a molecular weight of 314.19 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-quinazoline-4,3'-oxetane] is sourced from PubChem (CID 123782822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).