7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride

C24H28ClF4N5 — CID 168845618

IUPAC7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNC[C@@H](F)C4)cc23)cccc1C(F)(F)F.Cl
InChIInChI=1S/C24H27F4N5.ClH/c1-14-19(5-4-6-22(14)24(26,27)28)15(2)30-23-21-11-18(7-8-20(21)16(3)31-32-23)33-10-9-29-12-17(25)13-33;/h4-8,11,15,17,29H,9-10,12-13H2,1-3H3,(H,30,32);1H/t15-,17-;/m1./s1
InChIKeySXTFALHSJWWUQN-SSPJITILSA-N
MW497.97 g/mol
LogP5.61
Rot. Bonds4

About 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride

7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride (PubChem CID 168845618) has the molecular formula C24H28ClF4N5 and a molecular weight of 497.97 g/mol. Its IUPAC name is 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride.

Molecular Properties

Compound Name7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
PubChem CID168845618
Molecular FormulaC24H28ClF4N5
Molecular Weight497.97 g/mol
Exact Mass497.20
IUPAC Name7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNC[C@@H](F)C4)cc23)cccc1C(F)(F)F.Cl
InChIInChI=1S/C24H27F4N5.ClH/c1-14-19(5-4-6-22(14)24(26,27)28)15(2)30-23-21-11-18(7-8-20(21)16(3)31-32-23)33-10-9-29-12-17(25)13-33;/h4-8,11,15,17,29H,9-10,12-13H2,1-3H3,(H,30,32);1H/t15-,17-;/m1./s1
InChIKeySXTFALHSJWWUQN-SSPJITILSA-N
XLogP5.61
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.97
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride?
The IUPAC name of 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride (CID 168845618) is 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride.
What is the SMILES notation for 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride?
The canonical SMILES for 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNC[C@@H](F)C4)cc23)cccc1C(F)(F)F.Cl.
What is the InChIKey of 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride?
The InChIKey is SXTFALHSJWWUQN-SSPJITILSA-N. The full InChI is InChI=1S/C24H27F4N5.ClH/c1-14-19(5-4-6-22(14)24(26,27)28)15(2)30-23-21-11-18(7-8-20(21)16(3)31-32-23)33-10-9-29-12-17(25)13-33;/h4-8,11,15,17,29H,9-10,12-13H2,1-3H3,(H,30,32);1H/t15-,17-;/m1./s1.
What are the key properties of 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride?
7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride has a molecular weight of 497.97 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6R)-6-fluoro-1,4-diazepan-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride is sourced from PubChem (CID 168845618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).