[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

C24H24F3N7O2 — CID 176827447

IUPAC[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)N3CCOC[C@H]3C)c3ncnn3c2n1
InChIInChI=1S/C24H24F3N7O2/c1-12-10-36-8-7-33(12)24(35)18-9-17-21(31-14(3)32-23(17)34-22(18)28-11-29-34)30-13(2)15-5-4-6-16(19(15)25)20(26)27/h4-6,9,11-13,20H,7-8,10H2,1-3H3,(H,30,31,32)/t12-,13-/m1/s1
InChIKeyOIYJRZLWFYDXMZ-CHWSQXEVSA-N
MW499.50 g/mol
LogP4.09
Rot. Bonds5

About [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone

[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (PubChem CID 176827447) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
PubChem CID176827447
Molecular FormulaC24H24F3N7O2
Molecular Weight499.50 g/mol
Exact Mass499.19
IUPAC Name[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)N3CCOC[C@H]3C)c3ncnn3c2n1
InChIInChI=1S/C24H24F3N7O2/c1-12-10-36-8-7-33(12)24(35)18-9-17-21(31-14(3)32-23(17)34-22(18)28-11-29-34)30-13(2)15-5-4-6-16(19(15)25)20(26)27/h4-6,9,11-13,20H,7-8,10H2,1-3H3,(H,30,31,32)/t12-,13-/m1/s1
InChIKeyOIYJRZLWFYDXMZ-CHWSQXEVSA-N
XLogP4.09
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone (CID 176827447) is [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(C(=O)N3CCOC[C@H]3C)c3ncnn3c2n1.
What is the InChIKey of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?
The InChIKey is OIYJRZLWFYDXMZ-CHWSQXEVSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-12-10-36-8-7-33(12)24(35)18-9-17-21(31-14(3)32-23(17)34-22(18)28-11-29-34)30-13(2)15-5-4-6-16(19(15)25)20(26)27/h4-6,9,11-13,20H,7-8,10H2,1-3H3,(H,30,31,32)/t12-,13-/m1/s1.
What are the key properties of [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone?
[10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone has a molecular weight of 499.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-12-methyl-2,3,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 176827447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).