3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H36ClF2N7O3 — CID 176974250

About 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176974250) has the molecular formula C33H36ClF2N7O3 and a molecular weight of 652.15 g/mol. Its IUPAC name is 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176974250
• Molecular Formula: C33H36ClF2N7O3
• Molecular Weight: 652.15 g/mol
• Exact Mass: 651.25
• IUPAC Name: 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OCCN2C(C)c1cccnc1N.FC1CC2CCCN2C1
• InChI: InChI=1S/C26H24ClFN6O3.C7H12FN/c1-12(15-4-3-7-30-23(15)29)34-8-9-37-25-19-22(32-26(36-2)33-24(19)34)20(28)21(31-25)16-10-14(35)11-17(27)18(16)13-5-6-13;8-6-4-7-2-1-3-9(7)5-6/h3-4,7,10-13,35H,5-6,8-9H2,1-2H3,(H2,29,30);6-7H,1-5H2
• InChIKey: BPZOPGVAMQWGTI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.15
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176974250) is 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OCCN2C(C)c1cccnc1N.FC1CC2CCCN2C1.

What is the InChIKey of 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is BPZOPGVAMQWGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O3.C7H12FN/c1-12(15-4-3-7-30-23(15)29)34-8-9-37-25-19-22(32-26(36-2)33-24(19)34)20(28)21(31-25)16-10-14(35)11-17(27)18(16)13-5-6-13;8-6-4-7-2-1-3-9(7)5-6/h3-4,7,10-13,35H,5-6,8-9H2,1-2H3,(H2,29,30);6-7H,1-5H2.

What are the key properties of 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 652.15 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-5-chloro-4-cyclopropylphenol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176974250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).