methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate

C30H28F3N5O4 — CID 118153443

IUPACmethyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2
InChIInChI=1S/C30H28F3N5O4/c1-41-28(40)25-15-6-7-16(25)13-37(12-15)30-34-10-17(11-35-30)20-14-38-24(9-21(20)31)36-26-22(39)8-19(27(26)38)18-4-2-3-5-23(18)42-29(32)33/h2-5,9-11,14-16,19,22,25,29,39H,6-8,12-13H2,1H3/t15-,16+,19-,22-,25?/m1/s1
InChIKeyYNFACAFWLHCMGC-FNRPXHLDSA-N
MW579.58 g/mol
LogP4.74
Rot. Bonds6

About methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate

methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate (PubChem CID 118153443) has the molecular formula C30H28F3N5O4 and a molecular weight of 579.58 g/mol. Its IUPAC name is methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate
PubChem CID118153443
Molecular FormulaC30H28F3N5O4
Molecular Weight579.58 g/mol
Exact Mass579.21
IUPAC Namemethyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate
SMILESCOC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2
InChIInChI=1S/C30H28F3N5O4/c1-41-28(40)25-15-6-7-16(25)13-37(12-15)30-34-10-17(11-35-30)20-14-38-24(9-21(20)31)36-26-22(39)8-19(27(26)38)18-4-2-3-5-23(18)42-29(32)33/h2-5,9-11,14-16,19,22,25,29,39H,6-8,12-13H2,1H3/t15-,16+,19-,22-,25?/m1/s1
InChIKeyYNFACAFWLHCMGC-FNRPXHLDSA-N
XLogP4.74
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate (CID 118153443) is methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate is COC(=O)C1[C@@H]2CC[C@H]1CN(c1ncc(-c3cn4c5c(nc4cc3F)[C@H](O)C[C@@H]5c3ccccc3OC(F)F)cn1)C2.
What is the InChIKey of methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate?
The InChIKey is YNFACAFWLHCMGC-FNRPXHLDSA-N. The full InChI is InChI=1S/C30H28F3N5O4/c1-41-28(40)25-15-6-7-16(25)13-37(12-15)30-34-10-17(11-35-30)20-14-38-24(9-21(20)31)36-26-22(39)8-19(27(26)38)18-4-2-3-5-23(18)42-29(32)33/h2-5,9-11,14-16,19,22,25,29,39H,6-8,12-13H2,1H3/t15-,16+,19-,22-,25?/m1/s1.
What are the key properties of methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate?
methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate has a molecular weight of 579.58 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[5-[(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-hydroxy-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-carboxylate is sourced from PubChem (CID 118153443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).