7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C33H28Cl3F2N5O3 — CID 11707393

IUPAC7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(C1=C(c2ccc(OCc3nc(-c4c(F)ccc(F)c4Cl)no3)cc2)CC2CNCC1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C33H28Cl3F2N5O3/c34-23-3-1-2-18(30(23)35)15-43(20-6-7-20)33(44)28-22(12-19-13-39-14-26(28)40-19)17-4-8-21(9-5-17)45-16-27-41-32(42-46-27)29-24(37)10-11-25(38)31(29)36/h1-5,8-11,19-20,26,39-40H,6-7,12-16H2
InChIKeyPUFIYEHVOILPPC-UHFFFAOYSA-N
MW686.97 g/mol
LogP6.83
Rot. Bonds9

About 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11707393) has the molecular formula C33H28Cl3F2N5O3 and a molecular weight of 686.97 g/mol. Its IUPAC name is 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11707393
Molecular FormulaC33H28Cl3F2N5O3
Molecular Weight686.97 g/mol
Exact Mass685.12
IUPAC Name7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESO=C(C1=C(c2ccc(OCc3nc(-c4c(F)ccc(F)c4Cl)no3)cc2)CC2CNCC1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C33H28Cl3F2N5O3/c34-23-3-1-2-18(30(23)35)15-43(20-6-7-20)33(44)28-22(12-19-13-39-14-26(28)40-19)17-4-8-21(9-5-17)45-16-27-41-32(42-46-27)29-24(37)10-11-25(38)31(29)36/h1-5,8-11,19-20,26,39-40H,6-7,12-16H2
InChIKeyPUFIYEHVOILPPC-UHFFFAOYSA-N
XLogP6.83
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.97
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11707393) is 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is O=C(C1=C(c2ccc(OCc3nc(-c4c(F)ccc(F)c4Cl)no3)cc2)CC2CNCC1N2)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is PUFIYEHVOILPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl3F2N5O3/c34-23-3-1-2-18(30(23)35)15-43(20-6-7-20)33(44)28-22(12-19-13-39-14-26(28)40-19)17-4-8-21(9-5-17)45-16-27-41-32(42-46-27)29-24(37)10-11-25(38)31(29)36/h1-5,8-11,19-20,26,39-40H,6-7,12-16H2.
What are the key properties of 7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
7-[4-[[3-(2-chloro-3,6-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 686.97 g/mol, XLogP of 6.83, 9 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-difluorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11707393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).