tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate

C36H37ClF2N4O5 — CID 126606974

About tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate

tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate (PubChem CID 126606974) has the molecular formula C36H37ClF2N4O5 and a molecular weight of 679.16 g/mol. Its IUPAC name is tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate
• PubChem CID: 126606974
• Molecular Formula: C36H37ClF2N4O5
• Molecular Weight: 679.16 g/mol
• Exact Mass: 678.24
• IUPAC Name: tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate
• SMILES: CC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(=O)CC(=O)OC(C)(C)C)cc2NC1=O
• InChI: InChI=1S/C36H37ClF2N4O5/c1-20-6-5-7-29(43-15-13-22(17-31(43)45)33-26(38)11-10-25(37)34(33)39)28-16-21(12-14-40-28)24-9-8-23(18-27(24)42-35(20)47)41-30(44)19-32(46)48-36(2,3)4/h8-12,14,16-18,20,29H,5-7,13,15,19H2,1-4H3,(H,41,44)(H,42,47)
• InChIKey: NZUBFOCJZIJKEH-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.16
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate?

The IUPAC name of tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate (CID 126606974) is tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate.

What is the SMILES notation for tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate?

The canonical SMILES for tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate is CC1CCCC(N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2ccc(NC(=O)CC(=O)OC(C)(C)C)cc2NC1=O.

What is the InChIKey of tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate?

The InChIKey is NZUBFOCJZIJKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClF2N4O5/c1-20-6-5-7-29(43-15-13-22(17-31(43)45)33-26(38)11-10-25(37)34(33)39)28-16-21(12-14-40-28)24-9-8-23(18-27(24)42-35(20)47)41-30(44)19-32(46)48-36(2,3)4/h8-12,14,16-18,20,29H,5-7,13,15,19H2,1-4H3,(H,41,44)(H,42,47).

What are the key properties of tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate?

tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate has a molecular weight of 679.16 g/mol, XLogP of 7.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 126606974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).