amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium

C34H32ClF2N6O5+ — CID 166056567

About amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium

amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium (PubChem CID 166056567) has the molecular formula C34H32ClF2N6O5+ and a molecular weight of 678.12 g/mol. Its IUPAC name is amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium.

Molecular Properties

• Compound Name: amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium
• PubChem CID: 166056567
• Molecular Formula: C34H32ClF2N6O5+
• Molecular Weight: 678.12 g/mol
• Exact Mass: 677.21
• IUPAC Name: amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)cccc4[N+](N)=O)c3=O)N2CC1C
• InChI: InChI=1S/C34H31ClF2N6O5/c1-6-25(45)40-15-23-33(46)39(5)32-31(41(23)14-17(40)4)19-13-20(35)26(27-21(36)10-8-12-24(27)44)28(37)30(19)42(34(32)47)29-18(16(2)3)9-7-11-22(29)43(38)48/h6-13,16-17,23H,1,14-15H2,2-5H3,(H2-,38,44,47,48)/p+1
• InChIKey: SIMPWXAPLJOCKS-UHFFFAOYSA-O
• XLogP: 5.27
• TPSA: 132.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.12
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium?

The IUPAC name of amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium (CID 166056567) is amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium.

What is the SMILES notation for amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium?

The canonical SMILES for amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)cccc4[N+](N)=O)c3=O)N2CC1C.

What is the InChIKey of amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium?

The InChIKey is SIMPWXAPLJOCKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H31ClF2N6O5/c1-6-25(45)40-15-23-33(46)39(5)32-31(41(23)14-17(40)4)19-13-20(35)26(27-21(36)10-8-12-24(27)44)28(37)30(19)42(34(32)47)29-18(16(2)3)9-7-11-22(29)43(38)48/h6-13,16-17,23H,1,14-15H2,2-5H3,(H2-,38,44,47,48)/p+1.

What are the key properties of amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium?

amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium has a molecular weight of 678.12 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[2-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-8,11-dioxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-3-propan-2-ylphenyl]-oxoazanium is sourced from PubChem (CID 166056567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).