(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C28H24ClFN4O4 — CID 166870706

IUPAC(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCc5ccccc54)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C28H24ClFN4O4/c1-2-21(36)32-12-13-33-17(14-32)15-38-26-23(28(33)37)27(34-11-10-16-6-3-4-8-19(16)34)31-25(24(26)29)22-18(30)7-5-9-20(22)35/h2-9,17,35H,1,10-15H2/t17-/m1/s1
InChIKeyRFKXRGSNDUJQGI-QGZVFWFLSA-N
MW534.98 g/mol
LogP4.17
Rot. Bonds3

About (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 166870706) has the molecular formula C28H24ClFN4O4 and a molecular weight of 534.98 g/mol. Its IUPAC name is (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID166870706
Molecular FormulaC28H24ClFN4O4
Molecular Weight534.98 g/mol
Exact Mass534.15
IUPAC Name(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCc5ccccc54)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C28H24ClFN4O4/c1-2-21(36)32-12-13-33-17(14-32)15-38-26-23(28(33)37)27(34-11-10-16-6-3-4-8-19(16)34)31-25(24(26)29)22-18(30)7-5-9-20(22)35/h2-9,17,35H,1,10-15H2/t17-/m1/s1
InChIKeyRFKXRGSNDUJQGI-QGZVFWFLSA-N
XLogP4.17
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.98
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 166870706) is (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is C=CC(=O)N1CCN2C(=O)c3c(N4CCc5ccccc54)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is RFKXRGSNDUJQGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24ClFN4O4/c1-2-21(36)32-12-13-33-17(14-32)15-38-26-23(28(33)37)27(34-11-10-16-6-3-4-8-19(16)34)31-25(24(26)29)22-18(30)7-5-9-20(22)35/h2-9,17,35H,1,10-15H2/t17-/m1/s1.
What are the key properties of (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
(11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 534.98 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-chloro-4-(2,3-dihydroindol-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 166870706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).