(11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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

C25H24ClFN4O4 — CID 166870538

IUPAC(11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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(NC45CC(C4)C5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C25H24ClFN4O4/c1-2-17(33)30-6-7-31-14(11-30)12-35-22-19(24(31)34)23(29-25-8-13(9-25)10-25)28-21(20(22)26)18-15(27)4-3-5-16(18)32/h2-5,13-14,32H,1,6-12H2,(H,28,29)/t13?,14-,25?/m1/s1
InChIKeyGZUYYEMMNLDBFJ-SEMRAHOQSA-N
MW498.94 g/mol
LogP3.44
Rot. Bonds4

About (11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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 166870538) has the molecular formula C25H24ClFN4O4 and a molecular weight of 498.94 g/mol. Its IUPAC name is (11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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 CID166870538
Molecular FormulaC25H24ClFN4O4
Molecular Weight498.94 g/mol
Exact Mass498.15
IUPAC Name(11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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(NC45CC(C4)C5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C25H24ClFN4O4/c1-2-17(33)30-6-7-31-14(11-30)12-35-22-19(24(31)34)23(29-25-8-13(9-25)10-25)28-21(20(22)26)18-15(27)4-3-5-16(18)32/h2-5,13-14,32H,1,6-12H2,(H,28,29)/t13?,14-,25?/m1/s1
InChIKeyGZUYYEMMNLDBFJ-SEMRAHOQSA-N
XLogP3.44
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168820448
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-13-prop-2-enoyl-4-pyridin-4-yl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 168821051
(11R)-7-chloro-4-(3,5-dimethyl-4-pyridinyl)-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 168820877
(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
(11R)-7-chloro-4-[(3R)-3,4-dimethylpiperazin-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 166869438
(11R)-7-chloro-4-[(2S,3R)-2,3-dimethyl-4-(trifluoromethyl)piperazin-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 166870218
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(2R)-2-methylmorpholin-4-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869585
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-(4-methyl-1-propan-2-ylpyrazol-5-yl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870755
(11R)-4-(tert-butylamino)-7-chloro-6-(2-fluorophenyl)-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870598
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(5-methyl-5-azaspiro[2.4]heptan-4-yl)methoxy]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166869723
1-[(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(1-propan-2-ylcyclopropyl)amino]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
CID 168821107
(11R)-7-chloro-6-(2-chloro-6-fluorophenyl)-4-[2,2-dimethyl-4-(methylamino)pyrrolidin-1-yl]-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870433

Frequently Asked Questions

What is the IUPAC name of (11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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 166870538) is (11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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(NC45CC(C4)C5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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 GZUYYEMMNLDBFJ-SEMRAHOQSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c1-2-17(33)30-6-7-31-14(11-30)12-35-22-19(24(31)34)23(29-25-8-13(9-25)10-25)28-21(20(22)26)18-15(27)4-3-5-16(18)32/h2-5,13-14,32H,1,6-12H2,(H,28,29)/t13?,14-,25?/m1/s1.
What are the key properties of (11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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 498.94 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-4-(1-bicyclo[1.1.1]pentanylamino)-7-chloro-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 166870538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).