benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C25H28BN3O5 — CID 170813493

IUPACbenzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3c(=O)[nH]ncc3c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C25H28BN3O5/c1-24(2)25(3,4)34-26(33-24)20(15-27-23(31)32-16-17-8-6-5-7-9-17)13-18-10-11-21-19(12-18)14-28-29-22(21)30/h5-14H,15-16H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyNAVJPIMQEPLCFD-UHFFFAOYSA-N
MW461.33 g/mol
LogP3.86
Rot. Bonds6

About benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813493) has the molecular formula C25H28BN3O5 and a molecular weight of 461.33 g/mol. Its IUPAC name is benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813493
Molecular FormulaC25H28BN3O5
Molecular Weight461.33 g/mol
Exact Mass461.21
IUPAC Namebenzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3c(=O)[nH]ncc3c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C25H28BN3O5/c1-24(2)25(3,4)34-26(33-24)20(15-27-23(31)32-16-17-8-6-5-7-9-17)13-18-10-11-21-19(12-18)14-28-29-22(21)30/h5-14H,15-16H2,1-4H3,(H,27,31)(H,29,30)
InChIKeyNAVJPIMQEPLCFD-UHFFFAOYSA-N
XLogP3.86
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[3-(1-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812982
benzyl N-[3-(1H-indol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813001
benzyl N-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471
benzyl N-[3-(5-amino-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812260
benzyl N-[3-(6-fluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812314
benzyl N-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813494
5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 170813556
benzyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812987
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
benzyl N-[3-(3-bromo-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813779
benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812782

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813493) is benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc3c(=O)[nH]ncc3c2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is NAVJPIMQEPLCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BN3O5/c1-24(2)25(3,4)34-26(33-24)20(15-27-23(31)32-16-17-8-6-5-7-9-17)13-18-10-11-21-19(12-18)14-28-29-22(21)30/h5-14H,15-16H2,1-4H3,(H,27,31)(H,29,30).
What are the key properties of benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 461.33 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1-oxo-2H-phthalazin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).