tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C27H36ClFN6O5 — CID 170423937

About tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 170423937) has the molecular formula C27H36ClFN6O5 and a molecular weight of 579.07 g/mol. Its IUPAC name is tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
• PubChem CID: 170423937
• Molecular Formula: C27H36ClFN6O5
• Molecular Weight: 579.07 g/mol
• Exact Mass: 578.24
• IUPAC Name: tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
• SMILES: CC1CN2c3nc(OCC4CC[C@H]5COCCN45)nc4c(F)c(Cl)nc(c34)O[C@@H](C)[C@@H]2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36ClFN6O5/c1-14-10-35-18(11-34(14)26(36)40-27(3,4)5)15(2)39-24-19-21(20(29)22(28)31-24)30-25(32-23(19)35)38-13-17-7-6-16-12-37-9-8-33(16)17/h14-18H,6-13H2,1-5H3/t14?,15-,16-,17?,18-/m0/s1
• InChIKey: MWLAIIXMZVQLIM-LZJIOBQVSA-N
• XLogP: 3.65
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.07
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The IUPAC name of tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 170423937) is tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

What is the SMILES notation for tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The canonical SMILES for tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is CC1CN2c3nc(OCC4CC[C@H]5COCCN45)nc4c(F)c(Cl)nc(c34)O[C@@H](C)[C@@H]2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

The InChIKey is MWLAIIXMZVQLIM-LZJIOBQVSA-N. The full InChI is InChI=1S/C27H36ClFN6O5/c1-14-10-35-18(11-34(14)26(36)40-27(3,4)5)15(2)39-24-19-21(20(29)22(28)31-24)30-25(32-23(19)35)38-13-17-7-6-16-12-37-9-8-33(16)17/h14-18H,6-13H2,1-5H3/t14?,15-,16-,17?,18-/m0/s1.

What are the key properties of tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?

tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 579.07 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7S,8S)-16-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methoxy]-12-chloro-13-fluoro-4,8-dimethyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 170423937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).