tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

C26H26Cl2FN5O3S — CID 164879103

IUPACtert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cc4c(=O)n(CCN5CCCC5)nc(Cl)c4cc3Cl)ccc(F)c2s1
InChIInChI=1S/C26H26Cl2FN5O3S/c1-26(2,3)37-25(36)31-24-30-20-14(6-7-19(29)21(20)38-24)15-12-17-16(13-18(15)27)22(28)32-34(23(17)35)11-10-33-8-4-5-9-33/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,30,31,36)
InChIKeyQCCZIBZKGUPISI-UHFFFAOYSA-N
MW578.50 g/mol
LogP6.56
Rot. Bonds5

About tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (PubChem CID 164879103) has the molecular formula C26H26Cl2FN5O3S and a molecular weight of 578.50 g/mol. Its IUPAC name is tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
PubChem CID164879103
Molecular FormulaC26H26Cl2FN5O3S
Molecular Weight578.50 g/mol
Exact Mass577.11
IUPAC Nametert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc2c(-c3cc4c(=O)n(CCN5CCCC5)nc(Cl)c4cc3Cl)ccc(F)c2s1
InChIInChI=1S/C26H26Cl2FN5O3S/c1-26(2,3)37-25(36)31-24-30-20-14(6-7-19(29)21(20)38-24)15-12-17-16(13-18(15)27)22(28)32-34(23(17)35)11-10-33-8-4-5-9-33/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,30,31,36)
InChIKeyQCCZIBZKGUPISI-UHFFFAOYSA-N
XLogP6.56
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.50
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (CID 164879103) is tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(-c3cc4c(=O)n(CCN5CCCC5)nc(Cl)c4cc3Cl)ccc(F)c2s1.
What is the InChIKey of tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is QCCZIBZKGUPISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN5O3S/c1-26(2,3)37-25(36)31-24-30-20-14(6-7-19(29)21(20)38-24)15-12-17-16(13-18(15)27)22(28)32-34(23(17)35)11-10-33-8-4-5-9-33/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,30,31,36).
What are the key properties of tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?
tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 578.50 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1,7-dichloro-4-oxo-3-(2-pyrrolidin-1-ylethyl)phthalazin-6-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 164879103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).