(1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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

C33H29Cl3FN5O3 — CID 11636068

IUPAC(1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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(-c4cccc(Cl)c4F)no3)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C33H29Cl3FN5O3/c34-25-5-1-3-19(30(25)36)16-42(21-9-10-21)33(43)29-24(13-20-14-38-15-27(29)39-20)18-7-11-22(12-8-18)44-17-28-40-32(41-45-28)23-4-2-6-26(35)31(23)37/h1-8,11-12,20-21,27,38-39H,9-10,13-17H2/t20-,27-/m1/s1
InChIKeyCRYYEUCCJXVHNU-NFQMXDRXSA-N
MW668.98 g/mol
LogP6.69
Rot. Bonds9

About (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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

(1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 11636068) has the molecular formula C33H29Cl3FN5O3 and a molecular weight of 668.98 g/mol. Its IUPAC name is (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 Name(1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 CID11636068
Molecular FormulaC33H29Cl3FN5O3
Molecular Weight668.98 g/mol
Exact Mass667.13
IUPAC Name(1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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(-c4cccc(Cl)c4F)no3)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C33H29Cl3FN5O3/c34-25-5-1-3-19(30(25)36)16-42(21-9-10-21)33(43)29-24(13-20-14-38-15-27(29)39-20)18-7-11-22(12-8-18)44-17-28-40-32(41-45-28)23-4-2-6-26(35)31(23)37/h1-8,11-12,20-21,27,38-39H,9-10,13-17H2/t20-,27-/m1/s1
InChIKeyCRYYEUCCJXVHNU-NFQMXDRXSA-N
XLogP6.69
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.98
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 11636068) is (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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(-c4cccc(Cl)c4F)no3)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 CRYYEUCCJXVHNU-NFQMXDRXSA-N. The full InChI is InChI=1S/C33H29Cl3FN5O3/c34-25-5-1-3-19(30(25)36)16-42(21-9-10-21)33(43)29-24(13-20-14-38-15-27(29)39-20)18-7-11-22(12-8-18)44-17-28-40-32(41-45-28)23-4-2-6-26(35)31(23)37/h1-8,11-12,20-21,27,38-39H,9-10,13-17H2/t20-,27-/m1/s1.
What are the key properties of (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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?
(1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 668.98 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-7-[4-[[3-(3-chloro-2-fluorophenyl)-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 11636068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).