3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C30H28F3N5O4 — CID 123389205

IUPAC3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4CC5CCC(C4)C5C(=O)O)nc3)cn21
InChIInChI=1S/C30H28F3N5O4/c1-41-23-8-19(18-4-2-3-5-22(18)42-29(32)33)27-26(23)36-24-9-21(31)20(14-38(24)27)17-10-34-30(35-11-17)37-12-15-6-7-16(13-37)25(15)28(39)40/h2-5,9-11,14-16,19,23,25,29H,6-8,12-13H2,1H3,(H,39,40)
InChIKeyNFJGLLKMJBRAIF-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.30
Rot. Bonds7

About 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 123389205) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID123389205
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Name3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCOC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4CC5CCC(C4)C5C(=O)O)nc3)cn21
InChIInChI=1S/C30H28F3N5O4/c1-41-23-8-19(18-4-2-3-5-22(18)42-29(32)33)27-26(23)36-24-9-21(31)20(14-38(24)27)17-10-34-30(35-11-17)37-12-15-6-7-16(13-37)25(15)28(39)40/h2-5,9-11,14-16,19,23,25,29H,6-8,12-13H2,1H3,(H,39,40)
InChIKeyNFJGLLKMJBRAIF-UHFFFAOYSA-N
XLogP5.30
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 123389205) is 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is COC1CC(c2ccccc2OC(F)F)c2c1nc1cc(F)c(-c3cnc(N4CC5CCC(C4)C5C(=O)O)nc3)cn21.
What is the InChIKey of 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is NFJGLLKMJBRAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-41-23-8-19(18-4-2-3-5-22(18)42-29(32)33)27-26(23)36-24-9-21(31)20(14-38(24)27)17-10-34-30(35-11-17)37-12-15-6-7-16(13-37)25(15)28(39)40/h2-5,9-11,14-16,19,23,25,29H,6-8,12-13H2,1H3,(H,39,40).
What are the key properties of 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 579.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methoxy-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 123389205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).