ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

C35H37ClFN7O6 — CID 147634840

About ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate

ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (PubChem CID 147634840) has the molecular formula C35H37ClFN7O6 and a molecular weight of 706.18 g/mol. Its IUPAC name is ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.

Molecular Properties

• Compound Name: ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
• PubChem CID: 147634840
• Molecular Formula: C35H37ClFN7O6
• Molecular Weight: 706.18 g/mol
• Exact Mass: 705.25
• IUPAC Name: ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCC[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(CC(=O)OCCOC)cc2N1
• InChI: InChI=1S/C35H37ClFN7O6/c1-3-49-35(47)28-7-5-4-6-27(41-32(45)13-10-25-31(44-21-39-42-43-44)12-11-26(36)34(25)37)30-20-23(14-15-38-30)24-9-8-22(18-29(24)40-28)19-33(46)50-17-16-48-2/h8-15,18,20-21,27-28,40H,3-7,16-17,19H2,1-2H3,(H,41,45)/b13-10+/t27-,28-/m0/s1
• InChIKey: GGKSVOGJIMHBBH-HCYMMPSNSA-N
• XLogP: 5.04
• TPSA: 159.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.18
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The IUPAC name of ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate (CID 147634840) is ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate.

What is the SMILES notation for ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The canonical SMILES for ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is CCOC(=O)[C@@H]1CCCC[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)c2cc(ccn2)-c2ccc(CC(=O)OCCOC)cc2N1.

What is the InChIKey of ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

The InChIKey is GGKSVOGJIMHBBH-HCYMMPSNSA-N. The full InChI is InChI=1S/C35H37ClFN7O6/c1-3-49-35(47)28-7-5-4-6-27(41-32(45)13-10-25-31(44-21-39-42-43-44)12-11-26(36)34(25)37)30-20-23(14-15-38-30)24-9-8-22(18-29(24)40-28)19-33(46)50-17-16-48-2/h8-15,18,20-21,27-28,40H,3-7,16-17,19H2,1-2H3,(H,41,45)/b13-10+/t27-,28-/m0/s1.

What are the key properties of ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate?

ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate has a molecular weight of 706.18 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (9S,14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-[2-(2-methoxyethoxy)-2-oxoethyl]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-9-carboxylate is sourced from PubChem (CID 147634840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).