(E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

C36H49ClFN9O2 — CID 169145742

About (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine

(E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169145742) has the molecular formula C36H49ClFN9O2 and a molecular weight of 694.30 g/mol. Its IUPAC name is (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

• Compound Name: (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• PubChem CID: 169145742
• Molecular Formula: C36H49ClFN9O2
• Molecular Weight: 694.30 g/mol
• Exact Mass: 693.37
• IUPAC Name: (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine
• SMILES: CC12CCCN1CC(F)C2.CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)c4noc(C)n4)C3)c2CN1C
• InChI: InChI=1S/C28H35ClN8O2.C8H14FN/c1-5-9-18-10-6-7-11-19(18)23-14-21-20(15-36(23)3)27(34-28(33-21)38-4)37-13-8-12-31-22(16-37)24(29)25(30)26-32-17(2)39-35-26;1-8-3-2-4-10(8)6-7(9)5-8/h6-7,10-11,23H,5,8-9,12-16,30H2,1-4H3;7H,2-6H2,1H3/b25-24+
• InChIKey: CGJXJUQUPBTHHY-QREUMGABSA-N
• XLogP: 5.66
• TPSA: 122.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.30
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The IUPAC name of (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine (CID 169145742) is (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine.

What is the SMILES notation for (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The canonical SMILES for (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is CC12CCCN1CC(F)C2.CCCc1ccccc1C1Cc2nc(OC)nc(N3CCCN=C(/C(Cl)=C(\N)c4noc(C)n4)C3)c2CN1C.

What is the InChIKey of (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

The InChIKey is CGJXJUQUPBTHHY-QREUMGABSA-N. The full InChI is InChI=1S/C28H35ClN8O2.C8H14FN/c1-5-9-18-10-6-7-11-19(18)23-14-21-20(15-36(23)3)27(34-28(33-21)38-4)37-13-8-12-31-22(16-37)24(29)25(30)26-32-17(2)39-35-26;1-8-3-2-4-10(8)6-7(9)5-8/h6-7,10-11,23H,5,8-9,12-16,30H2,1-4H3;7H,2-6H2,1H3/b25-24+;.

What are the key properties of (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine?

(E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 694.30 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-chloro-2-[1-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethenamine;2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169145742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).