7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide

C36H40ClF2N3O5 — CID 11273867

IUPAC7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3COCC2N3)C2CC2)ccnc1OCCCO
InChIInChI=1S/C36H40ClF2N3O5/c1-22-25(13-14-40-35(22)47-17-3-15-43)19-42(27-9-10-27)36(44)32-28(18-26-20-45-21-31(32)41-26)24-7-5-23(6-8-24)4-2-16-46-34-30(39)12-11-29(38)33(34)37/h5-8,11-14,26-27,31,41,43H,2-4,9-10,15-21H2,1H3
InChIKeyMGCRQLYWJGVHMI-UHFFFAOYSA-N
MW668.18 g/mol
LogP5.80
Rot. Bonds14

About 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide

7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11273867) has the molecular formula C36H40ClF2N3O5 and a molecular weight of 668.18 g/mol. Its IUPAC name is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11273867
Molecular FormulaC36H40ClF2N3O5
Molecular Weight668.18 g/mol
Exact Mass667.26
IUPAC Name7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3COCC2N3)C2CC2)ccnc1OCCCO
InChIInChI=1S/C36H40ClF2N3O5/c1-22-25(13-14-40-35(22)47-17-3-15-43)19-42(27-9-10-27)36(44)32-28(18-26-20-45-21-31(32)41-26)24-7-5-23(6-8-24)4-2-16-46-34-30(39)12-11-29(38)33(34)37/h5-8,11-14,26-27,31,41,43H,2-4,9-10,15-21H2,1H3
InChIKeyMGCRQLYWJGVHMI-UHFFFAOYSA-N
XLogP5.80
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.18
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11273867) is 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1c(CN(C(=O)C2=C(c3ccc(CCCOc4c(F)ccc(F)c4Cl)cc3)CC3COCC2N3)C2CC2)ccnc1OCCCO.
What is the InChIKey of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is MGCRQLYWJGVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF2N3O5/c1-22-25(13-14-40-35(22)47-17-3-15-43)19-42(27-9-10-27)36(44)32-28(18-26-20-45-21-31(32)41-26)24-7-5-23(6-8-24)4-2-16-46-34-30(39)12-11-29(38)33(34)37/h5-8,11-14,26-27,31,41,43H,2-4,9-10,15-21H2,1H3.
What are the key properties of 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?
7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 668.18 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[[2-(3-hydroxypropoxy)-3-methyl-4-pyridinyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11273867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).