(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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

C26H24ClFN4O5 — CID 155261028

IUPAC(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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=CC(=O)N1CCN2c3nc(=O)n(C4CCOC4)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C26H24ClFN4O5/c1-2-20(34)30-7-8-31-15(11-30)13-37-24-22-18(32(14-6-9-36-12-14)26(35)29-25(22)31)10-16(23(24)27)21-17(28)4-3-5-19(21)33/h2-5,10,14-15,33H,1,6-9,11-13H2/t14?,15-/m0/s1
InChIKeyHABUNDXDFKZZAV-LOACHALJSA-N
MW526.95 g/mol
LogP3.12
Rot. Bonds3

About (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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

(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 155261028) has the molecular formula C26H24ClFN4O5 and a molecular weight of 526.95 g/mol. Its IUPAC name is (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 CID155261028
Molecular FormulaC26H24ClFN4O5
Molecular Weight526.95 g/mol
Exact Mass526.14
IUPAC Name(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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=CC(=O)N1CCN2c3nc(=O)n(C4CCOC4)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1
InChIInChI=1S/C26H24ClFN4O5/c1-2-20(34)30-7-8-31-15(11-30)13-37-24-22-18(32(14-6-9-36-12-14)26(35)29-25(22)31)10-16(23(24)27)21-17(28)4-3-5-19(21)33/h2-5,10,14-15,33H,1,6-9,11-13H2/t14?,15-/m0/s1
InChIKeyHABUNDXDFKZZAV-LOACHALJSA-N
XLogP3.12
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.95
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 155261028) is (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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=CC(=O)N1CCN2c3nc(=O)n(C4CCOC4)c4cc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@@H]2C1.
What is the InChIKey of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 HABUNDXDFKZZAV-LOACHALJSA-N. The full InChI is InChI=1S/C26H24ClFN4O5/c1-2-20(34)30-7-8-31-15(11-30)13-37-24-22-18(32(14-6-9-36-12-14)26(35)29-25(22)31)10-16(23(24)27)21-17(28)4-3-5-19(21)33/h2-5,10,14-15,33H,1,6-9,11-13H2/t14?,15-/m0/s1.
What are the key properties of (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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?
(7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 526.95 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(oxolan-3-yl)-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 155261028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).