8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C23H25F2N3O — CID 110215907

IUPAC8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc2ccncc2n1CC1(O)CC2CCC(C1)N2Cc1cccc(F)c1F
InChIInChI=1S/C23H25F2N3O/c1-15-9-16-7-8-26-12-21(16)28(15)14-23(29)10-18-5-6-19(11-23)27(18)13-17-3-2-4-20(24)22(17)25/h2-4,7-9,12,18-19,29H,5-6,10-11,13-14H2,1H3
InChIKeyZLUACUYDIJZAEL-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.18
Rot. Bonds4

About 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 110215907) has the molecular formula C23H25F2N3O and a molecular weight of 397.47 g/mol. Its IUPAC name is 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID110215907
Molecular FormulaC23H25F2N3O
Molecular Weight397.47 g/mol
Exact Mass397.20
IUPAC Name8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc2ccncc2n1CC1(O)CC2CCC(C1)N2Cc1cccc(F)c1F
InChIInChI=1S/C23H25F2N3O/c1-15-9-16-7-8-26-12-21(16)28(15)14-23(29)10-18-5-6-19(11-23)27(18)13-17-3-2-4-20(24)22(17)25/h2-4,7-9,12,18-19,29H,5-6,10-11,13-14H2,1H3
InChIKeyZLUACUYDIJZAEL-UHFFFAOYSA-N
XLogP4.18
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 110215907) is 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is Cc1cc2ccncc2n1CC1(O)CC2CCC(C1)N2Cc1cccc(F)c1F.
What is the InChIKey of 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is ZLUACUYDIJZAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O/c1-15-9-16-7-8-26-12-21(16)28(15)14-23(29)10-18-5-6-19(11-23)27(18)13-17-3-2-4-20(24)22(17)25/h2-4,7-9,12,18-19,29H,5-6,10-11,13-14H2,1H3.
What are the key properties of 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 397.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,3-difluorophenyl)methyl]-3-[(2-methylpyrrolo[2,3-c]pyridin-1-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 110215907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).