tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C29H35BrFN5O4 — CID 164943217

About tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 164943217) has the molecular formula C29H35BrFN5O4 and a molecular weight of 616.53 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 164943217
• Molecular Formula: C29H35BrFN5O4
• Molecular Weight: 616.53 g/mol
• Exact Mass: 615.19
• IUPAC Name: tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: C=C1CN2CCC[C@@]2(COc2nc3c4c(cc(Br)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H35BrFN5O4/c1-16-11-29(8-5-9-34(29)12-16)15-39-26-32-24-22-21(10-18(30)23(24)31)38-14-20-19-7-6-17(13-35(20)25(22)33-26)36(19)27(37)40-28(2,3)4/h10,17,19-20H,1,5-9,11-15H2,2-4H3/t17-,19+,20-,29+/m1/s1
• InChIKey: ONCCBMWNBZOFTB-VSPIEIEGSA-N
• XLogP: 5.05
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 164943217) is tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is C=C1CN2CCC[C@@]2(COc2nc3c4c(cc(Br)c(F)c4n2)OC[C@@H]2[C@@H]4CC[C@H](CN32)N4C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is ONCCBMWNBZOFTB-VSPIEIEGSA-N. The full InChI is InChI=1S/C29H35BrFN5O4/c1-16-11-29(8-5-9-34(29)12-16)15-39-26-32-24-22-21(10-18(30)23(24)31)38-14-20-19-7-6-17(13-35(20)25(22)33-26)36(19)27(37)40-28(2,3)4/h10,17,19-20H,1,5-9,11-15H2,2-4H3/t17-,19+,20-,29+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 616.53 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S)-13-bromo-14-fluoro-17-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 164943217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).