4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one

C19H28FN3O — CID 174134546

IUPAC4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one
SMILESCc1cc2c([C@@H](C)N(C)[C@H](C)C(C)(C)C)nn(C)c(=O)c2cc1F
InChIInChI=1S/C19H28FN3O/c1-11-9-14-15(10-16(11)20)18(24)23(8)21-17(14)12(2)22(7)13(3)19(4,5)6/h9-10,12-13H,1-8H3/t12-,13-/m1/s1
InChIKeyBCRBMSKCOSMNSI-CHWSQXEVSA-N
MW333.45 g/mol
LogP3.81
Rot. Bonds3

About 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one

4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one (PubChem CID 174134546) has the molecular formula C19H28FN3O and a molecular weight of 333.45 g/mol. Its IUPAC name is 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one.

Molecular Properties

Compound Name4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one
PubChem CID174134546
Molecular FormulaC19H28FN3O
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Name4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one
SMILESCc1cc2c([C@@H](C)N(C)[C@H](C)C(C)(C)C)nn(C)c(=O)c2cc1F
InChIInChI=1S/C19H28FN3O/c1-11-9-14-15(10-16(11)20)18(24)23(8)21-17(14)12(2)22(7)13(3)19(4,5)6/h9-10,12-13H,1-8H3/t12-,13-/m1/s1
InChIKeyBCRBMSKCOSMNSI-CHWSQXEVSA-N
XLogP3.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one?
The IUPAC name of 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one (CID 174134546) is 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one.
What is the SMILES notation for 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one?
The canonical SMILES for 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one is Cc1cc2c([C@@H](C)N(C)[C@H](C)C(C)(C)C)nn(C)c(=O)c2cc1F.
What is the InChIKey of 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one?
The InChIKey is BCRBMSKCOSMNSI-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H28FN3O/c1-11-9-14-15(10-16(11)20)18(24)23(8)21-17(14)12(2)22(7)13(3)19(4,5)6/h9-10,12-13H,1-8H3/t12-,13-/m1/s1.
What are the key properties of 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one?
4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one has a molecular weight of 333.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]ethyl]-7-fluoro-2,6-dimethylphthalazin-1-one is sourced from PubChem (CID 174134546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).