tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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

C25H31F2N5O3S — CID 170423737

IUPACtert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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
SMILESC=C/C(=C(/F)CC)c1nc2c3c(nc(SC)nc3c1F)N1CCN(C(=O)OC(C)(C)C)C[C@H]1[C@H](C)O2
InChIInChI=1S/C25H31F2N5O3S/c1-8-14(15(26)9-2)19-18(27)20-17-21(30-23(29-20)36-7)32-11-10-31(24(33)35-25(4,5)6)12-16(32)13(3)34-22(17)28-19/h8,13,16H,1,9-12H2,2-7H3/b15-14-/t13-,16-/m0/s1
InChIKeyNTISVGYVCQVVEA-ZUMGQJDLSA-N
MW519.62 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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 170423737) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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 CID170423737
Molecular FormulaC25H31F2N5O3S
Molecular Weight519.62 g/mol
Exact Mass519.21
IUPAC Nametert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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
SMILESC=C/C(=C(/F)CC)c1nc2c3c(nc(SC)nc3c1F)N1CCN(C(=O)OC(C)(C)C)C[C@H]1[C@H](C)O2
InChIInChI=1S/C25H31F2N5O3S/c1-8-14(15(26)9-2)19-18(27)20-17-21(30-23(29-20)36-7)32-11-10-31(24(33)35-25(4,5)6)12-16(32)13(3)34-22(17)28-19/h8,13,16H,1,9-12H2,2-7H3/b15-14-/t13-,16-/m0/s1
InChIKeyNTISVGYVCQVVEA-ZUMGQJDLSA-N
XLogP5.37
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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 170423737) is tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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 C=C/C(=C(/F)CC)c1nc2c3c(nc(SC)nc3c1F)N1CCN(C(=O)OC(C)(C)C)C[C@H]1[C@H](C)O2.
What is the InChIKey of tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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 NTISVGYVCQVVEA-ZUMGQJDLSA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-8-14(15(26)9-2)19-18(27)20-17-21(30-23(29-20)36-7)32-11-10-31(24(33)35-25(4,5)6)12-16(32)13(3)34-22(17)28-19/h8,13,16H,1,9-12H2,2-7H3/b15-14-/t13-,16-/m0/s1.
What are the key properties of tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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 519.62 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,8S)-13-fluoro-12-[(3Z)-4-fluorohexa-1,3-dien-3-yl]-8-methyl-16-methylsulfanyl-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 170423737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).