tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate

C26H30F2N4O3 — CID 155730879

IUPACtert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCCN(c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)C1
InChIInChI=1S/C26H30F2N4O3/c1-26(2,3)35-25(34)30(4)18-9-7-8-14-31(16-18)23-19-10-5-6-11-20(19)24(33)32(29-23)22-13-12-17(27)15-21(22)28/h5-6,10-13,15,18H,7-9,14,16H2,1-4H3/t18-/m1/s1
InChIKeyVAORLNIMLJVYKP-GOSISDBHSA-N
MW484.55 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate (PubChem CID 155730879) has the molecular formula C26H30F2N4O3 and a molecular weight of 484.55 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate
PubChem CID155730879
Molecular FormulaC26H30F2N4O3
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC Nametert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCCN(c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)C1
InChIInChI=1S/C26H30F2N4O3/c1-26(2,3)35-25(34)30(4)18-9-7-8-14-31(16-18)23-19-10-5-6-11-20(19)24(33)32(29-23)22-13-12-17(27)15-21(22)28/h5-6,10-13,15,18H,7-9,14,16H2,1-4H3/t18-/m1/s1
InChIKeyVAORLNIMLJVYKP-GOSISDBHSA-N
XLogP4.89
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate (CID 155730879) is tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCCCN(c2nn(-c3ccc(F)cc3F)c(=O)c3ccccc23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate?
The InChIKey is VAORLNIMLJVYKP-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30F2N4O3/c1-26(2,3)35-25(34)30(4)18-9-7-8-14-31(16-18)23-19-10-5-6-11-20(19)24(33)32(29-23)22-13-12-17(27)15-21(22)28/h5-6,10-13,15,18H,7-9,14,16H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate has a molecular weight of 484.55 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-(2,4-difluorophenyl)-4-oxophthalazin-1-yl]azepan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 155730879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).