(4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C27H25FN4O4 — CID 155460230

IUPAC(4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=C/C=C/n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN(C(=O)C=C)[C@H](C)CN21
InChIInChI=1S/C27H25FN4O4/c1-4-6-10-30-20-11-17(24-19(28)8-7-9-21(24)33)12-22-25(20)26(29-27(30)35)32-13-16(3)31(23(34)5-2)14-18(32)15-36-22/h4-12,16,18,33H,1-2,13-15H2,3H3/b10-6+/t16-,18+/m1/s1
InChIKeyNOGLRDWBHHRUBR-KVGCROTGSA-N
MW488.52 g/mol
LogP3.55
Rot. Bonds4

About (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 155460230) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

Compound Name(4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
PubChem CID155460230
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name(4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
SMILESC=C/C=C/n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN(C(=O)C=C)[C@H](C)CN21
InChIInChI=1S/C27H25FN4O4/c1-4-6-10-30-20-11-17(24-19(28)8-7-9-21(24)33)12-22-25(20)26(29-27(30)35)32-13-16(3)31(23(34)5-2)14-18(32)15-36-22/h4-12,16,18,33H,1-2,13-15H2,3H3/b10-6+/t16-,18+/m1/s1
InChIKeyNOGLRDWBHHRUBR-KVGCROTGSA-N
XLogP3.55
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The IUPAC name of (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 155460230) is (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.
What is the SMILES notation for (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The canonical SMILES for (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=C/C=C/n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN(C(=O)C=C)[C@H](C)CN21.
What is the InChIKey of (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
The InChIKey is NOGLRDWBHHRUBR-KVGCROTGSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-6-10-30-20-11-17(24-19(28)8-7-9-21(24)33)12-22-25(20)26(29-27(30)35)32-13-16(3)31(23(34)5-2)14-18(32)15-36-22/h4-12,16,18,33H,1-2,13-15H2,3H3/b10-6+/t16-,18+/m1/s1.
What are the key properties of (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?
(4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 488.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 155460230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).