[[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate

C40H45ClF2N8O4S — CID 176664077

About [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate

[[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate (PubChem CID 176664077) has the molecular formula C40H45ClF2N8O4S and a molecular weight of 807.37 g/mol. Its IUPAC name is [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate.

Molecular Properties

• Compound Name: [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate
• PubChem CID: 176664077
• Molecular Formula: C40H45ClF2N8O4S
• Molecular Weight: 807.37 g/mol
• Exact Mass: 806.29
• IUPAC Name: [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate
• SMILES: Cc1c(NCOC(=O)C(C)N)sc2cccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C(C)c3cccnc3N)C(C)C(C)O4)c12
• InChI: InChI=1S/C40H45ClF2N8O4S/c1-19-28-26(9-6-11-27(28)56-37(19)47-18-54-38(52)20(2)44)29-31(41)34-30-33(32(29)43)48-39(53-17-40-12-8-14-50(40)16-24(42)15-40)49-36(30)51(21(3)23(5)55-34)22(4)25-10-7-13-46-35(25)45/h6-7,9-11,13,20-24,47H,8,12,14-18,44H2,1-5H3,(H2,45,46)/t20?,21?,22?,23?,24-,40+/m1/s1
• InChIKey: IORDCLSJHLMTOI-ZJSIOICPSA-N
• XLogP: 7.54
• TPSA: 153.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.37
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate?

The IUPAC name of [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate (CID 176664077) is [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate.

What is the SMILES notation for [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate?

The canonical SMILES for [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate is Cc1c(NCOC(=O)C(C)N)sc2cccc(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(C(C)c3cccnc3N)C(C)C(C)O4)c12.

What is the InChIKey of [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate?

The InChIKey is IORDCLSJHLMTOI-ZJSIOICPSA-N. The full InChI is InChI=1S/C40H45ClF2N8O4S/c1-19-28-26(9-6-11-27(28)56-37(19)47-18-54-38(52)20(2)44)29-31(41)34-30-33(32(29)43)48-39(53-17-40-12-8-14-50(40)16-24(42)15-40)49-36(30)51(21(3)23(5)55-34)22(4)25-10-7-13-46-35(25)45/h6-7,9-11,13,20-24,47H,8,12,14-18,44H2,1-5H3,(H2,45,46)/t20?,21?,22?,23?,24-,40+/m1/s1.

What are the key properties of [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate?

[[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate has a molecular weight of 807.37 g/mol, XLogP of 7.54, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11,12-dimethyl-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-3-methyl-1-benzothiophen-2-yl]amino]methyl 2-aminopropanoate is sourced from PubChem (CID 176664077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).