(E)-1-[(7S)-11-chloro-13-fluoro-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

C25H24ClF2N5O3 — CID 146250742

IUPAC(E)-1-[(7S)-11-chloro-13-fluoro-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)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C25H24ClF2N5O3/c1-31(2)8-4-7-17(35)32-9-10-33-14(11-32)12-36-24-20-23(29-13-30-25(20)33)22(28)19(21(24)26)18-15(27)5-3-6-16(18)34/h3-7,13-14,34H,8-12H2,1-2H3/b7-4+/t14-/m0/s1
InChIKeyDHOBKMYGWFSHLC-GBXSZLQWSA-N
MW515.95 g/mol
LogP3.46
Rot. Bonds4

About (E)-1-[(7S)-11-chloro-13-fluoro-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-13-fluoro-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 146250742) has the molecular formula C25H24ClF2N5O3 and a molecular weight of 515.95 g/mol. Its IUPAC name is (E)-1-[(7S)-11-chloro-13-fluoro-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-13-fluoro-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 CID146250742
Molecular FormulaC25H24ClF2N5O3
Molecular Weight515.95 g/mol
Exact Mass515.15
IUPAC Name(E)-1-[(7S)-11-chloro-13-fluoro-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)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C25H24ClF2N5O3/c1-31(2)8-4-7-17(35)32-9-10-33-14(11-32)12-36-24-20-23(29-13-30-25(20)33)22(28)19(21(24)26)18-15(27)5-3-6-16(18)34/h3-7,13-14,34H,8-12H2,1-2H3/b7-4+/t14-/m0/s1
InChIKeyDHOBKMYGWFSHLC-GBXSZLQWSA-N
XLogP3.46
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.95
LogP ≤ 53.46
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-13-fluoro-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-13-fluoro-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-13-fluoro-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 146250742) is (E)-1-[(7S)-11-chloro-13-fluoro-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-13-fluoro-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-13-fluoro-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)N1CCN2c3ncnc4c(F)c(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of (E)-1-[(7S)-11-chloro-13-fluoro-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 DHOBKMYGWFSHLC-GBXSZLQWSA-N. The full InChI is InChI=1S/C25H24ClF2N5O3/c1-31(2)8-4-7-17(35)32-9-10-33-14(11-32)12-36-24-20-23(29-13-30-25(20)33)22(28)19(21(24)26)18-15(27)5-3-6-16(18)34/h3-7,13-14,34H,8-12H2,1-2H3/b7-4+/t14-/m0/s1.
What are the key properties of (E)-1-[(7S)-11-chloro-13-fluoro-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-13-fluoro-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 515.95 g/mol, XLogP of 3.46, 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-13-fluoro-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 146250742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).