(E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one

C25H25ClFN5O3 — CID 142469004

IUPAC(E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN2c3ncnc4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C25H25ClFN5O3/c1-30(2)8-4-7-20(34)31-9-10-32-15(12-31)13-35-24-22-18(28-14-29-25(22)32)11-16(23(24)26)21-17(27)5-3-6-19(21)33/h3-7,11,14-15,33H,8-10,12-13H2,1-2H3/b7-4+/t15-/m0/s1
InChIKeyHULRFMBUQBIVDE-SZTZYQKNSA-N
MW497.96 g/mol
LogP3.32
Rot. Bonds4

About (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 142469004) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID142469004
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name(E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN2c3ncnc4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C25H25ClFN5O3/c1-30(2)8-4-7-20(34)31-9-10-32-15(12-31)13-35-24-22-18(28-14-29-25(22)32)11-16(23(24)26)21-17(27)5-3-6-19(21)33/h3-7,11,14-15,33H,8-10,12-13H2,1-2H3/b7-4+/t15-/m0/s1
InChIKeyHULRFMBUQBIVDE-SZTZYQKNSA-N
XLogP3.32
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 142469004) is (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN2c3ncnc4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is HULRFMBUQBIVDE-SZTZYQKNSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-30(2)8-4-7-20(34)31-9-10-32-15(12-31)13-35-24-22-18(28-14-29-25(22)32)11-16(23(24)26)21-17(27)5-3-6-19(21)33/h3-7,11,14-15,33H,8-10,12-13H2,1-2H3/b7-4+/t15-/m0/s1.
What are the key properties of (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 497.96 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 142469004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).