3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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

C27H25Cl2FN6O3 — CID 176974744

About 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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

3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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 (PubChem CID 176974744) has the molecular formula C27H25Cl2FN6O3 and a molecular weight of 571.44 g/mol. Its IUPAC name is 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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.

Molecular Properties

• Compound Name: 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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
• PubChem CID: 176974744
• Molecular Formula: C27H25Cl2FN6O3
• Molecular Weight: 571.44 g/mol
• Exact Mass: 570.13
• IUPAC Name: 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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
• SMILES: COc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OCC(C)N2C(C)c1cc(Cl)cnc1N
• InChI: InChI=1S/C27H25Cl2FN6O3/c1-11-10-39-26-20-23(21(30)22(33-26)17-7-15(37)8-18(29)19(17)13-4-5-13)34-27(38-3)35-25(20)36(11)12(2)16-6-14(28)9-32-24(16)31/h6-9,11-13,37H,4-5,10H2,1-3H3,(H2,31,32)
• InChIKey: IRJYHYMORODZIN-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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?

The IUPAC name of 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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 (CID 176974744) is 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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.

What is the SMILES notation for 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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?

The canonical SMILES for 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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 is COc1nc2c3c(nc(-c4cc(O)cc(Cl)c4C4CC4)c(F)c3n1)OCC(C)N2C(C)c1cc(Cl)cnc1N.

What is the InChIKey of 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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?

The InChIKey is IRJYHYMORODZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN6O3/c1-11-10-39-26-20-23(21(30)22(33-26)17-7-15(37)8-18(29)19(17)13-4-5-13)34-27(38-3)35-25(20)36(11)12(2)16-6-14(28)9-32-24(16)31/h6-9,11-13,37H,4-5,10H2,1-3H3,(H2,31,32).

What are the key properties of 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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?

3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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 has a molecular weight of 571.44 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-[1-(2-amino-5-chloro-3-pyridinyl)ethyl]-6-fluoro-3-methoxy-12-methyl-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 is sourced from PubChem (CID 176974744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).