tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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

C27H35ClF2N6O4 — CID 167274683

IUPACtert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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
SMILESCCC1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Cl)nc(c34)OC[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35ClF2N6O4/c1-5-16-11-35-17(12-36(16)25(37)40-26(2,3)4)13-38-23-18-20(19(30)21(28)32-23)31-24(33-22(18)35)39-14-27-7-6-8-34(27)10-15(29)9-27/h15-17H,5-14H2,1-4H3/t15-,16?,17+,27+/m1/s1
InChIKeyHRJRLPNQTDUZKK-CVHNAPHHSA-N
MW581.06 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 167274683) has the molecular formula C27H35ClF2N6O4 and a molecular weight of 581.06 g/mol. Its IUPAC name is tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 Nametert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 CID167274683
Molecular FormulaC27H35ClF2N6O4
Molecular Weight581.06 g/mol
Exact Mass580.24
IUPAC Nametert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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
SMILESCCC1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Cl)nc(c34)OC[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35ClF2N6O4/c1-5-16-11-35-17(12-36(16)25(37)40-26(2,3)4)13-38-23-18-20(19(30)21(28)32-23)31-24(33-22(18)35)39-14-27-7-6-8-34(27)10-15(29)9-27/h15-17H,5-14H2,1-4H3/t15-,16?,17+,27+/m1/s1
InChIKeyHRJRLPNQTDUZKK-CVHNAPHHSA-N
XLogP4.37
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.06
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 167274683) is tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 CCC1CN2c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(Cl)nc(c34)OC[C@@H]2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 HRJRLPNQTDUZKK-CVHNAPHHSA-N. The full InChI is InChI=1S/C27H35ClF2N6O4/c1-5-16-11-35-17(12-36(16)25(37)40-26(2,3)4)13-38-23-18-20(19(30)21(28)32-23)31-24(33-22(18)35)39-14-27-7-6-8-34(27)10-15(29)9-27/h15-17H,5-14H2,1-4H3/t15-,16?,17+,27+/m1/s1.
What are the key properties of tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 581.06 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 167274683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).