(2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile

C32H24FN3O5 — CID 146520753

IUPAC(2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)[C@@]12Oc3cc(OC)cc(F)c3[C@]1(O)c1nc(-c3ccccc3)[nH]c(=O)c1[C@H]2c1ccco1
InChIInChI=1S/C32H24FN3O5/c1-4-19(17-34)13-12-18(2)32-27(23-11-8-14-40-23)25-28(35-29(36-30(25)37)20-9-6-5-7-10-20)31(32,38)26-22(33)15-21(39-3)16-24(26)41-32/h4-16,27,38H,2H2,1,3H3,(H,35,36,37)/b13-12-,19-4+/t27-,31+,32+/m1/s1
InChIKeyWLOMBEOEDBISIP-NIAJXECISA-N
MW549.56 g/mol
LogP5.27
Rot. Bonds6

About (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile

(2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile (PubChem CID 146520753) has the molecular formula C32H24FN3O5 and a molecular weight of 549.56 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile
PubChem CID146520753
Molecular FormulaC32H24FN3O5
Molecular Weight549.56 g/mol
Exact Mass549.17
IUPAC Name(2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile
SMILESC=C(/C=C\C(C#N)=C/C)[C@@]12Oc3cc(OC)cc(F)c3[C@]1(O)c1nc(-c3ccccc3)[nH]c(=O)c1[C@H]2c1ccco1
InChIInChI=1S/C32H24FN3O5/c1-4-19(17-34)13-12-18(2)32-27(23-11-8-14-40-23)25-28(35-29(36-30(25)37)20-9-6-5-7-10-20)31(32,38)26-22(33)15-21(39-3)16-24(26)41-32/h4-16,27,38H,2H2,1,3H3,(H,35,36,37)/b13-12-,19-4+/t27-,31+,32+/m1/s1
InChIKeyWLOMBEOEDBISIP-NIAJXECISA-N
XLogP5.27
TPSA121.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile (CID 146520753) is (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile is C=C(/C=C\C(C#N)=C/C)[C@@]12Oc3cc(OC)cc(F)c3[C@]1(O)c1nc(-c3ccccc3)[nH]c(=O)c1[C@H]2c1ccco1.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile?
The InChIKey is WLOMBEOEDBISIP-NIAJXECISA-N. The full InChI is InChI=1S/C32H24FN3O5/c1-4-19(17-34)13-12-18(2)32-27(23-11-8-14-40-23)25-28(35-29(36-30(25)37)20-9-6-5-7-10-20)31(32,38)26-22(33)15-21(39-3)16-24(26)41-32/h4-16,27,38H,2H2,1,3H3,(H,35,36,37)/b13-12-,19-4+/t27-,31+,32+/m1/s1.
What are the key properties of (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile?
(2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile has a molecular weight of 549.56 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-[(1S,8S,9R)-15-fluoro-8-(furan-2-yl)-1-hydroxy-13-methoxy-6-oxo-4-phenyl-10-oxa-3,5-diazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,11(16),12,14-pentaen-9-yl]hexa-3,5-dienenitrile is sourced from PubChem (CID 146520753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).