(2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C33H30FN5O5 — CID 59002991

About (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 59002991) has the molecular formula C33H30FN5O5 and a molecular weight of 595.63 g/mol. Its IUPAC name is (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 59002991
• Molecular Formula: C33H30FN5O5
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.22
• IUPAC Name: (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: COc1ccc(CNc2c(F)c(NCCNc3ccccn3)c3c4c2c(=O)c(C(=O)O)cn4[C@H](c2ccccc2)CO3)cc1
• InChI: InChI=1S/C33H30FN5O5/c1-43-22-12-10-20(11-13-22)17-38-28-26-30-32(29(27(28)34)37-16-15-36-25-9-5-6-14-35-25)44-19-24(21-7-3-2-4-8-21)39(30)18-23(31(26)40)33(41)42/h2-14,18,24,37-38H,15-17,19H2,1H3,(H,35,36)(H,41,42)/t24-/m0/s1
• InChIKey: GJBSIFXDZQDVEL-DEOSSOPVSA-N
• XLogP: 5.36
• TPSA: 126.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 59002991) is (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is COc1ccc(CNc2c(F)c(NCCNc3ccccn3)c3c4c2c(=O)c(C(=O)O)cn4[C@H](c2ccccc2)CO3)cc1.

What is the InChIKey of (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is GJBSIFXDZQDVEL-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H30FN5O5/c1-43-22-12-10-20(11-13-22)17-38-28-26-30-32(29(27(28)34)37-16-15-36-25-9-5-6-14-35-25)44-19-24(21-7-3-2-4-8-21)39(30)18-23(31(26)40)33(41)42/h2-14,18,24,37-38H,15-17,19H2,1H3,(H,35,36)(H,41,42)/t24-/m0/s1.

What are the key properties of (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 595.63 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-fluoro-8-[(4-methoxyphenyl)methylamino]-10-oxo-2-phenyl-6-[2-(pyridin-2-ylamino)ethylamino]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 59002991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).