(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

C23H26F4N6 — CID 156526776

IUPAC(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCNCC(F)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H26F4N6/c1-13-17(4-3-5-20(13)23(25,26)27)21(28)30-22-19-10-16(6-7-18(19)14(2)31-32-22)33-9-8-29-11-15(24)12-33/h3-7,10,15,21,29H,8-9,11-12,28H2,1-2H3,(H,30,32)/t15?,21-/m0/s1
InChIKeyMNYOGSKYDDFVAK-FXMQYSIJSA-N
MW462.50 g/mol
LogP4.08
Rot. Bonds4

About (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156526776) has the molecular formula C23H26F4N6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

Compound Name(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
PubChem CID156526776
Molecular FormulaC23H26F4N6
Molecular Weight462.50 g/mol
Exact Mass462.22
IUPAC Name(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine
SMILESCc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCNCC(F)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C23H26F4N6/c1-13-17(4-3-5-20(13)23(25,26)27)21(28)30-22-19-10-16(6-7-18(19)14(2)31-32-22)33-9-8-29-11-15(24)12-33/h3-7,10,15,21,29H,8-9,11-12,28H2,1-2H3,(H,30,32)/t15?,21-/m0/s1
InChIKeyMNYOGSKYDDFVAK-FXMQYSIJSA-N
XLogP4.08
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The IUPAC name of (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine (CID 156526776) is (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine.
What is the SMILES notation for (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The canonical SMILES for (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is Cc1c([C@@H](N)Nc2nnc(C)c3ccc(N4CCNCC(F)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
The InChIKey is MNYOGSKYDDFVAK-FXMQYSIJSA-N. The full InChI is InChI=1S/C23H26F4N6/c1-13-17(4-3-5-20(13)23(25,26)27)21(28)30-22-19-10-16(6-7-18(19)14(2)31-32-22)33-9-8-29-11-15(24)12-33/h3-7,10,15,21,29H,8-9,11-12,28H2,1-2H3,(H,30,32)/t15?,21-/m0/s1.
What are the key properties of (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine?
(1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 462.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[7-(6-fluoro-1,4-diazepan-1-yl)-4-methylphthalazin-1-yl]-1-[2-methyl-3-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156526776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).