tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C27H33ClF2N6O4 — CID 167274684

IUPACtert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H]1COc3nc(Cl)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N1C2
InChIInChI=1S/C27H33ClF2N6O4/c1-26(2,3)40-25(37)36-15-5-6-16(36)17-12-38-23-18-20(19(30)21(28)32-23)31-24(33-22(18)35(17)11-15)39-13-27-7-4-8-34(27)10-14(29)9-27/h14-17H,4-13H2,1-3H3/t14-,15+,16-,17+,27+/m1/s1
InChIKeyKTVCTIJLSLFEFK-VTXBREKNSA-N
MW579.05 g/mol
LogP4.12
Rot. Bonds3

About tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 167274684) has the molecular formula C27H33ClF2N6O4 and a molecular weight of 579.05 g/mol. Its IUPAC name is tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
PubChem CID167274684
Molecular FormulaC27H33ClF2N6O4
Molecular Weight579.05 g/mol
Exact Mass578.22
IUPAC Nametert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H]1COc3nc(Cl)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N1C2
InChIInChI=1S/C27H33ClF2N6O4/c1-26(2,3)40-25(37)36-15-5-6-16(36)17-12-38-23-18-20(19(30)21(28)32-23)31-24(33-22(18)35(17)11-15)39-13-27-7-4-8-34(27)10-14(29)9-27/h14-17H,4-13H2,1-3H3/t14-,15+,16-,17+,27+/m1/s1
InChIKeyKTVCTIJLSLFEFK-VTXBREKNSA-N
XLogP4.12
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.05
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[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 (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 167274684) is tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[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 (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[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 (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@@H]1COc3nc(Cl)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N1C2.
What is the InChIKey of tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The InChIKey is KTVCTIJLSLFEFK-VTXBREKNSA-N. The full InChI is InChI=1S/C27H33ClF2N6O4/c1-26(2,3)40-25(37)36-15-5-6-16(36)17-12-38-23-18-20(19(30)21(28)32-23)31-24(33-22(18)35(17)11-15)39-13-27-7-4-8-34(27)10-14(29)9-27/h14-17H,4-13H2,1-3H3/t14-,15+,16-,17+,27+/m1/s1.
What are the key properties of tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[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 579.05 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7R,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[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 167274684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).