(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

C26H29F2N5O4 — CID 166869676

IUPAC(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
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCC(N)C4(C)C)nc(-c4c(O)cccc4F)c(F)c3OC[C@H]2C1
InChIInChI=1S/C26H29F2N5O4/c1-4-18(35)31-10-11-32-14(12-31)13-37-23-20(25(32)36)24(33-9-8-17(29)26(33,2)3)30-22(21(23)28)19-15(27)6-5-7-16(19)34/h4-7,14,17,34H,1,8-13,29H2,2-3H3/t14-,17?/m1/s1
InChIKeyJIRWPRAJCZERLG-XPCCGILXSA-N
MW513.55 g/mol
LogP2.28
Rot. Bonds3

About (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

(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 (PubChem CID 166869676) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166869676
Molecular FormulaC26H29F2N5O4
Molecular Weight513.55 g/mol
Exact Mass513.22
IUPAC Name(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
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCC(N)C4(C)C)nc(-c4c(O)cccc4F)c(F)c3OC[C@H]2C1
InChIInChI=1S/C26H29F2N5O4/c1-4-18(35)31-10-11-32-14(12-31)13-37-23-20(25(32)36)24(33-9-8-17(29)26(33,2)3)30-22(21(23)28)19-15(27)6-5-7-16(19)34/h4-7,14,17,34H,1,8-13,29H2,2-3H3/t14-,17?/m1/s1
InChIKeyJIRWPRAJCZERLG-XPCCGILXSA-N
XLogP2.28
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCN2C(=O)c3c(N4CCC(N)C4(C)C)nc(-c4c(O)cccc4F)c(F)c3OC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is JIRWPRAJCZERLG-XPCCGILXSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-4-18(35)31-10-11-32-14(12-31)13-37-23-20(25(32)36)24(33-9-8-17(29)26(33,2)3)30-22(21(23)28)19-15(27)6-5-7-16(19)34/h4-7,14,17,34H,1,8-13,29H2,2-3H3/t14-,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.55 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166869676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).