(11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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

C25H27F2N5O4 — CID 168820520

IUPAC(11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CC(O)CC4(C)C)nc(-c4ncccc4F)c(F)c3OC[C@H]2C1
InChIInChI=1S/C25H27F2N5O4/c1-4-17(34)30-8-9-31-14(11-30)13-36-22-18(24(31)35)23(32-12-15(33)10-25(32,2)3)29-21(19(22)27)20-16(26)6-5-7-28-20/h4-7,14-15,33H,1,8-13H2,2-3H3/t14-,15?/m1/s1
InChIKeyOSOKUKLNDWOPMA-GICMACPYSA-N
MW499.52 g/mol
LogP2.00
Rot. Bonds3

About (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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

(11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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 (PubChem CID 168820520) has the molecular formula C25H27F2N5O4 and a molecular weight of 499.52 g/mol. Its IUPAC name is (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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.

Molecular Properties

Compound Name(11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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
PubChem CID168820520
Molecular FormulaC25H27F2N5O4
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name(11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CC(O)CC4(C)C)nc(-c4ncccc4F)c(F)c3OC[C@H]2C1
InChIInChI=1S/C25H27F2N5O4/c1-4-17(34)30-8-9-31-14(11-30)13-36-22-18(24(31)35)23(32-12-15(33)10-25(32,2)3)29-21(19(22)27)20-16(26)6-5-7-28-20/h4-7,14-15,33H,1,8-13H2,2-3H3/t14-,15?/m1/s1
InChIKeyOSOKUKLNDWOPMA-GICMACPYSA-N
XLogP2.00
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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 with MolForge

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Related Compounds

(11R)-6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-7-fluoro-4-(4-hydroxy-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 166870255
(11R,15S)-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-15-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870157
(11R)-7-chloro-4-[4-(dimethylamino)-2,2-dimethylpyrrolidin-1-yl]-13-prop-2-enoyl-6-[3-(trifluoromethyl)-2-pyridinyl]-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
CID 166870649
(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)-4-(3-amino-2,2-dimethylpyrrolidin-1-yl)-7-fluoro-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 166869676
(11R)-7-chloro-4-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpyrrolidin-1-yl]-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 166870052
(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)-6-(2-amino-6-fluorophenyl)-7-fluoro-4-(3-methoxy-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 166870092
1-[1-[(11R)-7-chloro-6-(2-fluorophenyl)-2-oxo-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-4-yl]-5,5-dimethylpyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 166870074
(11R)-4-[2,2-dimethyl-4-[methyl(oxetan-3-yl)amino]pyrrolidin-1-yl]-6-(2-fluoro-6-prop-2-enoxyphenyl)-7-methyl-13-prop-2-enoyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-trien-2-one
CID 166870797
tert-butyl (11R)-6-chloro-7-fluoro-4-[(4S)-4-hydroxy-2,2-dimethylpyrrolidin-1-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166869508
(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

Frequently Asked Questions

What is the IUPAC name of (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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?
The IUPAC name of (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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 168820520) is (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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.
What is the SMILES notation for (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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?
The canonical SMILES for (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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 is C=CC(=O)N1CCN2C(=O)c3c(N4CC(O)CC4(C)C)nc(-c4ncccc4F)c(F)c3OC[C@H]2C1.
What is the InChIKey of (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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?
The InChIKey is OSOKUKLNDWOPMA-GICMACPYSA-N. The full InChI is InChI=1S/C25H27F2N5O4/c1-4-17(34)30-8-9-31-14(11-30)13-36-22-18(24(31)35)23(32-12-15(33)10-25(32,2)3)29-21(19(22)27)20-16(26)6-5-7-28-20/h4-7,14-15,33H,1,8-13H2,2-3H3/t14-,15?/m1/s1.
What are the key properties of (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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?
(11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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 has a molecular weight of 499.52 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-7-fluoro-6-(3-fluoro-2-pyridinyl)-4-(4-hydroxy-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 is sourced from PubChem (CID 168820520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).