(1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C37H42ClFN4O3 — CID 11563652

About (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11563652) has the molecular formula C37H42ClFN4O3 and a molecular weight of 645.22 g/mol. Its IUPAC name is (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 11563652
• Molecular Formula: C37H42ClFN4O3
• Molecular Weight: 645.22 g/mol
• Exact Mass: 644.29
• IUPAC Name: (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: COc1cccc(CN(C(=O)C2=C(c3ccc(N4CC[C@@H](Oc5c(F)ccc(C)c5Cl)C4)cc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C
• InChI: InChI=1S/C37H42ClFN4O3/c1-22-7-14-31(39)36(35(22)38)46-29-15-16-42(21-29)27-10-8-24(9-11-27)30-17-26-18-40-19-32(41-26)34(30)37(44)43(28-12-13-28)20-25-5-4-6-33(45-3)23(25)2/h4-11,14,26,28-29,32,40-41H,12-13,15-21H2,1-3H3/t26-,29-,32-/m1/s1
• InChIKey: YTRFMWDLXJTSEU-VVLOPTJBSA-N
• XLogP: 6.04
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.22
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11563652) is (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is COc1cccc(CN(C(=O)C2=C(c3ccc(N4CC[C@@H](Oc5c(F)ccc(C)c5Cl)C4)cc3)C[C@@H]3CNC[C@H]2N3)C2CC2)c1C.

What is the InChIKey of (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is YTRFMWDLXJTSEU-VVLOPTJBSA-N. The full InChI is InChI=1S/C37H42ClFN4O3/c1-22-7-14-31(39)36(35(22)38)46-29-15-16-42(21-29)27-10-8-24(9-11-27)30-17-26-18-40-19-32(41-26)34(30)37(44)43(28-12-13-28)20-25-5-4-6-33(45-3)23(25)2/h4-11,14,26,28-29,32,40-41H,12-13,15-21H2,1-3H3/t26-,29-,32-/m1/s1.

What are the key properties of (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 645.22 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-7-[4-[(3R)-3-(2-chloro-6-fluoro-3-methylphenoxy)pyrrolidin-1-yl]phenyl]-N-cyclopropyl-N-[(3-methoxy-2-methylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11563652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).