tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]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

C24H31ClFN5O5 — CID 167275274

IUPACtert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]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(OCC4(CO)CC4)nc4c(F)c(Cl)nc(c34)OC[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O5/c1-5-13-8-30-14(9-31(13)22(33)36-23(2,3)4)10-34-20-15-17(16(26)18(25)28-20)27-21(29-19(15)30)35-12-24(11-32)6-7-24/h13-14,32H,5-12H2,1-4H3/t13?,14-/m0/s1
InChIKeyJEFHXUJRHARCRX-KZUDCZAMSA-N
MW523.99 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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 167275274) has the molecular formula C24H31ClFN5O5 and a molecular weight of 523.99 g/mol. Its IUPAC name is tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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 CID167275274
Molecular FormulaC24H31ClFN5O5
Molecular Weight523.99 g/mol
Exact Mass523.20
IUPAC Nametert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]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(OCC4(CO)CC4)nc4c(F)c(Cl)nc(c34)OC[C@@H]2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O5/c1-5-13-8-30-14(9-31(13)22(33)36-23(2,3)4)10-34-20-15-17(16(26)18(25)28-20)27-21(29-19(15)30)35-12-24(11-32)6-7-24/h13-14,32H,5-12H2,1-4H3/t13?,14-/m0/s1
InChIKeyJEFHXUJRHARCRX-KZUDCZAMSA-N
XLogP3.57
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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 167275274) is tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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(OCC4(CO)CC4)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-[[1-(hydroxymethyl)cyclopropyl]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 JEFHXUJRHARCRX-KZUDCZAMSA-N. The full InChI is InChI=1S/C24H31ClFN5O5/c1-5-13-8-30-14(9-31(13)22(33)36-23(2,3)4)10-34-20-15-17(16(26)18(25)28-20)27-21(29-19(15)30)35-12-24(11-32)6-7-24/h13-14,32H,5-12H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of tert-butyl (7S)-12-chloro-4-ethyl-13-fluoro-16-[[1-(hydroxymethyl)cyclopropyl]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-[[1-(hydroxymethyl)cyclopropyl]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 523.99 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 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-[[1-(hydroxymethyl)cyclopropyl]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 167275274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).