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

C26H30ClFN4O3 — CID 168820540

IUPAC1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
SMILES[2H]C1([2H])c2c(N3CCCC3(C)C)nc(-c3c(O)cccc3F)c(Cl)c2OC[C@H]2CN(C(=O)C=C)CCN21
InChIInChI=1S/C26H30ClFN4O3/c1-4-20(34)31-12-11-30-14-17-24(35-15-16(30)13-31)22(27)23(21-18(28)7-5-8-19(21)33)29-25(17)32-10-6-9-26(32,2)3/h4-5,7-8,16,33H,1,6,9-15H2,2-3H3/t16-/m1/s1/i14D2
InChIKeyDBTFOTDSHUWBDQ-JMRWHTCNSA-N
MW503.01 g/mol
LogP4.22
Rot. Bonds3

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

1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one (PubChem CID 168820540) has the molecular formula C26H30ClFN4O3 and a molecular weight of 503.01 g/mol. Its IUPAC name is 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
PubChem CID168820540
Molecular FormulaC26H30ClFN4O3
Molecular Weight503.01 g/mol
Exact Mass502.21
IUPAC Name1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one
SMILES[2H]C1([2H])c2c(N3CCCC3(C)C)nc(-c3c(O)cccc3F)c(Cl)c2OC[C@H]2CN(C(=O)C=C)CCN21
InChIInChI=1S/C26H30ClFN4O3/c1-4-20(34)31-12-11-30-14-17-24(35-15-16(30)13-31)22(27)23(21-18(28)7-5-8-19(21)33)29-25(17)32-10-6-9-26(32,2)3/h4-5,7-8,16,33H,1,6,9-15H2,2-3H3/t16-/m1/s1/i14D2
InChIKeyDBTFOTDSHUWBDQ-JMRWHTCNSA-N
XLogP4.22
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

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-fluoro-6-hydroxyphenyl)-N-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-sulfonamide
CID 168820374
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-N-methyl-N-propan-2-yl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-4-carboxamide
CID 166869912
(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-chloro-6-fluorophenyl)-4-[(4R)-2,2-dimethyl-4-(4-methylpiperazin-1-yl)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 166870251
(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-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
(11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[4-[2-methoxyethyl(trideuteriomethyl)amino]-2,2-dimethylpyrrolidin-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 168820758
(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-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-(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

Frequently Asked Questions

What is the IUPAC name of 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The IUPAC name of 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-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 168820540) is 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one is [2H]C1([2H])c2c(N3CCCC3(C)C)nc(-c3c(O)cccc3F)c(Cl)c2OC[C@H]2CN(C(=O)C=C)CCN21.
What is the InChIKey of 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
The InChIKey is DBTFOTDSHUWBDQ-JMRWHTCNSA-N. The full InChI is InChI=1S/C26H30ClFN4O3/c1-4-20(34)31-12-11-30-14-17-24(35-15-16(30)13-31)22(27)23(21-18(28)7-5-8-19(21)33)29-25(17)32-10-6-9-26(32,2)3/h4-5,7-8,16,33H,1,6,9-15H2,2-3H3/t16-/m1/s1/i14D2.
What are the key properties of 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one?
1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one has a molecular weight of 503.01 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R)-7-chloro-2,2-dideuterio-4-(2,2-dimethylpyrrolidin-1-yl)-6-(2-fluoro-6-hydroxyphenyl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-13-yl]prop-2-en-1-one is sourced from PubChem (CID 168820540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).