(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

C25H24ClFN4O5 — CID 168820448

IUPAC(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
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CC5C[C@H]4CO5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C25H24ClFN4O5/c1-2-18(33)29-6-7-30-14(9-29)12-36-23-20(25(30)34)24(31-10-15-8-13(31)11-35-15)28-22(21(23)26)19-16(27)4-3-5-17(19)32/h2-5,13-15,32H,1,6-12H2/t13-,14+,15?/m0/s1
InChIKeyWZVDOVYDHMAVPB-SNTRVMSOSA-N
MW514.94 g/mol
LogP2.46
Rot. Bonds3

About (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

(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 (PubChem CID 168820448) has the molecular formula C25H24ClFN4O5 and a molecular weight of 514.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168820448
Molecular FormulaC25H24ClFN4O5
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name(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
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CC5C[C@H]4CO5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1
InChIInChI=1S/C25H24ClFN4O5/c1-2-18(33)29-6-7-30-14(9-29)12-36-23-20(25(30)34)24(31-10-15-8-13(31)11-35-15)28-22(21(23)26)19-16(27)4-3-5-17(19)32/h2-5,13-15,32H,1,6-12H2/t13-,14+,15?/m0/s1
InChIKeyWZVDOVYDHMAVPB-SNTRVMSOSA-N
XLogP2.46
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.94
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-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-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)-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
(11R)-7-chloro-4-[(6R)-1,6-dimethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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 166869941
(11R)-7-chloro-4-[(6S)-2-cyclopropyl-6-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-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 166870876
(11R)-7-chloro-6-(2-chloro-6-hydroxyphenyl)-4-[(2S)-2,4-dimethylpiperazin-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 166869934
(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)-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCN2C(=O)c3c(N4CC5C[C@H]4CO5)nc(-c4c(O)cccc4F)c(Cl)c3OC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is WZVDOVYDHMAVPB-SNTRVMSOSA-N. The full InChI is InChI=1S/C25H24ClFN4O5/c1-2-18(33)29-6-7-30-14(9-29)12-36-23-20(25(30)34)24(31-10-15-8-13(31)11-35-15)28-22(21(23)26)19-16(27)4-3-5-17(19)32/h2-5,13-15,32H,1,6-12H2/t13-,14+,15?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.94 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168820448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).