methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

C34H34ClFN8O4 — CID 146981042

About methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate

methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 146981042) has the molecular formula C34H34ClFN8O4 and a molecular weight of 673.15 g/mol. Its IUPAC name is methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• PubChem CID: 146981042
• Molecular Formula: C34H34ClFN8O4
• Molecular Weight: 673.15 g/mol
• Exact Mass: 672.24
• IUPAC Name: methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
• SMILES: COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)N1CC(F)C1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1
• InChI: InChI=1S/C34H34ClFN8O4/c1-48-33(46)15-21-6-9-26-22-12-13-37-30(17-22)27(4-2-3-5-28(39-29(26)14-21)34(47)43-18-25(36)19-43)40-32(45)11-7-23-16-24(35)8-10-31(23)44-20-38-41-42-44/h6-14,16-17,20,25,27-28,39H,2-5,15,18-19H2,1H3,(H,40,45)/b11-7+/t27-,28+/m0/s1
• InChIKey: AOHUTVJZVJPYIZ-DTXIUJPTSA-N
• XLogP: 4.50
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.15
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The IUPAC name of methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 146981042) is methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.

What is the SMILES notation for methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The canonical SMILES for methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is COC(=O)Cc1ccc2c(c1)N[C@@H](C(=O)N1CC(F)C1)CCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1.

What is the InChIKey of methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

The InChIKey is AOHUTVJZVJPYIZ-DTXIUJPTSA-N. The full InChI is InChI=1S/C34H34ClFN8O4/c1-48-33(46)15-21-6-9-26-22-12-13-37-30(17-22)27(4-2-3-5-28(39-29(26)14-21)34(47)43-18-25(36)19-43)40-32(45)11-7-23-16-24(35)8-10-31(23)44-20-38-41-42-44/h6-14,16-17,20,25,27-28,39H,2-5,15,18-19H2,1H3,(H,40,45)/b11-7+/t27-,28+/m0/s1.

What are the key properties of methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?

methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 673.15 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9R,14S)-14-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-9-(3-fluoroazetidine-1-carbonyl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 146981042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).