2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol

C32H40FN7O2 — CID 171624145

IUPAC2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
SMILESCN1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc3c(n2)N(c2cccc(C(C)(C)O)n2)[C@H]2CC(C)(C)OC[C@@]32C)cc1F
InChIInChI=1S/C32H40FN7O2/c1-30(2)14-26-32(5,18-42-30)22-15-34-29(37-28(22)40(26)27-9-7-8-25(36-27)31(3,4)41)35-19-10-11-24(23(33)12-19)39-17-20-13-21(39)16-38(20)6/h7-12,15,20-21,26,41H,13-14,16-18H2,1-6H3,(H,34,35,37)/t20-,21-,26+,32+/m1/s1
InChIKeyHCNIZURKIKXYSL-DNQBDMIUSA-N
MW573.72 g/mol
LogP4.85
Rot. Bonds5

About 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol

2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol (PubChem CID 171624145) has the molecular formula C32H40FN7O2 and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
PubChem CID171624145
Molecular FormulaC32H40FN7O2
Molecular Weight573.72 g/mol
Exact Mass573.32
IUPAC Name2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol
SMILESCN1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc3c(n2)N(c2cccc(C(C)(C)O)n2)[C@H]2CC(C)(C)OC[C@@]32C)cc1F
InChIInChI=1S/C32H40FN7O2/c1-30(2)14-26-32(5,18-42-30)22-15-34-29(37-28(22)40(26)27-9-7-8-25(36-27)31(3,4)41)35-19-10-11-24(23(33)12-19)39-17-20-13-21(39)16-38(20)6/h7-12,15,20-21,26,41H,13-14,16-18H2,1-6H3,(H,34,35,37)/t20-,21-,26+,32+/m1/s1
InChIKeyHCNIZURKIKXYSL-DNQBDMIUSA-N
XLogP4.85
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol (CID 171624145) is 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol is CN1C[C@H]2C[C@@H]1CN2c1ccc(Nc2ncc3c(n2)N(c2cccc(C(C)(C)O)n2)[C@H]2CC(C)(C)OC[C@@]32C)cc1F.
What is the InChIKey of 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is HCNIZURKIKXYSL-DNQBDMIUSA-N. The full InChI is InChI=1S/C32H40FN7O2/c1-30(2)14-26-32(5,18-42-30)22-15-34-29(37-28(22)40(26)27-9-7-8-25(36-27)31(3,4)41)35-19-10-11-24(23(33)12-19)39-17-20-13-21(39)16-38(20)6/h7-12,15,20-21,26,41H,13-14,16-18H2,1-6H3,(H,34,35,37)/t20-,21-,26+,32+/m1/s1.
What are the key properties of 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol?
2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 573.72 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S,9S)-5-[3-fluoro-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-1,11,11-trimethyl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-8-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 171624145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).