[2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate

C43H35FN6O6 — CID 155378302

IUPAC[2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate
SMILESCN(C)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)Oc3ccccc3CN(Cc3ccccn3)Cc3cc(F)ccn3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C43H35FN6O6/c1-49(2)41(52)47-29-14-16-35-38(22-29)54-39-23-30(15-17-36(39)43(35)34-12-5-4-11-33(34)40(51)56-43)48-42(53)55-37-13-6-3-9-27(37)24-50(25-31-10-7-8-19-45-31)26-32-21-28(44)18-20-46-32/h3-23H,24-26H2,1-2H3,(H,47,52)(H,48,53)
InChIKeyPZOSCFBDRNEQIC-UHFFFAOYSA-N
MW750.79 g/mol
LogP8.09
Rot. Bonds9

About [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate

[2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate (PubChem CID 155378302) has the molecular formula C43H35FN6O6 and a molecular weight of 750.79 g/mol. Its IUPAC name is [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate.

Molecular Properties

Compound Name[2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate
PubChem CID155378302
Molecular FormulaC43H35FN6O6
Molecular Weight750.79 g/mol
Exact Mass750.26
IUPAC Name[2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate
SMILESCN(C)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)Oc3ccccc3CN(Cc3ccccn3)Cc3cc(F)ccn3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C43H35FN6O6/c1-49(2)41(52)47-29-14-16-35-38(22-29)54-39-23-30(15-17-36(39)43(35)34-12-5-4-11-33(34)40(51)56-43)48-42(53)55-37-13-6-3-9-27(37)24-50(25-31-10-7-8-19-45-31)26-32-21-28(44)18-20-46-32/h3-23H,24-26H2,1-2H3,(H,47,52)(H,48,53)
InChIKeyPZOSCFBDRNEQIC-UHFFFAOYSA-N
XLogP8.09
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.79
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate?
The IUPAC name of [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate (CID 155378302) is [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate.
What is the SMILES notation for [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate?
The canonical SMILES for [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate is CN(C)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)Oc3ccccc3CN(Cc3ccccn3)Cc3cc(F)ccn3)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate?
The InChIKey is PZOSCFBDRNEQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H35FN6O6/c1-49(2)41(52)47-29-14-16-35-38(22-29)54-39-23-30(15-17-36(39)43(35)34-12-5-4-11-33(34)40(51)56-43)48-42(53)55-37-13-6-3-9-27(37)24-50(25-31-10-7-8-19-45-31)26-32-21-28(44)18-20-46-32/h3-23H,24-26H2,1-2H3,(H,47,52)(H,48,53).
What are the key properties of [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate?
[2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate has a molecular weight of 750.79 g/mol, XLogP of 8.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(4-fluoro-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl] N-[6'-(dimethylcarbamoylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamate is sourced from PubChem (CID 155378302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).