3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane

C38H40ClF2N3O — CID 177373202

IUPAC3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCc1cc(-c2ccc3c(N4CC5CCC(C4)N5)cc(OCC45CCCN4CCC5)cc3c2Cl)cc(C(F)(F)c2ccccc2)c1
InChIInChI=1S/C38H40ClF2N3O/c1-25-17-26(19-28(18-25)38(40,41)27-7-3-2-4-8-27)32-11-12-33-34(36(32)39)20-31(45-24-37-13-5-15-44(37)16-6-14-37)21-35(33)43-22-29-9-10-30(23-43)42-29/h2-4,7-8,11-12,17-21,29-30,42H,5-6,9-10,13-16,22-24H2,1H3
InChIKeyPDQVRINEVNDDPY-UHFFFAOYSA-N
MW628.21 g/mol
LogP8.56
Rot. Bonds7

About 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane

3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 177373202) has the molecular formula C38H40ClF2N3O and a molecular weight of 628.21 g/mol. Its IUPAC name is 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID177373202
Molecular FormulaC38H40ClF2N3O
Molecular Weight628.21 g/mol
Exact Mass627.28
IUPAC Name3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESCc1cc(-c2ccc3c(N4CC5CCC(C4)N5)cc(OCC45CCCN4CCC5)cc3c2Cl)cc(C(F)(F)c2ccccc2)c1
InChIInChI=1S/C38H40ClF2N3O/c1-25-17-26(19-28(18-25)38(40,41)27-7-3-2-4-8-27)32-11-12-33-34(36(32)39)20-31(45-24-37-13-5-15-44(37)16-6-14-37)21-35(33)43-22-29-9-10-30(23-43)42-29/h2-4,7-8,11-12,17-21,29-30,42H,5-6,9-10,13-16,22-24H2,1H3
InChIKeyPDQVRINEVNDDPY-UHFFFAOYSA-N
XLogP8.56
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.21
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane (CID 177373202) is 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane is Cc1cc(-c2ccc3c(N4CC5CCC(C4)N5)cc(OCC45CCCN4CCC5)cc3c2Cl)cc(C(F)(F)c2ccccc2)c1.
What is the InChIKey of 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is PDQVRINEVNDDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF2N3O/c1-25-17-26(19-28(18-25)38(40,41)27-7-3-2-4-8-27)32-11-12-33-34(36(32)39)20-31(45-24-37-13-5-15-44(37)16-6-14-37)21-35(33)43-22-29-9-10-30(23-43)42-29/h2-4,7-8,11-12,17-21,29-30,42H,5-6,9-10,13-16,22-24H2,1H3.
What are the key properties of 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane?
3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 628.21 g/mol, XLogP of 8.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[3-[difluoro(phenyl)methyl]-5-methylphenyl]-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)naphthalen-1-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 177373202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).