(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

C27H31F2N5O4 — CID 166870092

IUPAC(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
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCC(OC)C4(C)C)nc(-c4c(N)cccc4F)c(F)c3OC[C@H]2C1
InChIInChI=1S/C27H31F2N5O4/c1-5-19(35)32-11-12-33-15(13-32)14-38-24-21(26(33)36)25(34-10-9-18(37-4)27(34,2)3)31-23(22(24)29)20-16(28)7-6-8-17(20)30/h5-8,15,18H,1,9-14,30H2,2-4H3/t15-,18?/m1/s1
InChIKeyARQQNFGZESEIKI-NNJIEVJOSA-N
MW527.57 g/mol
LogP2.84
Rot. Bonds4

About (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

(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 (PubChem CID 166870092) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166870092
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Name(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
SMILESC=CC(=O)N1CCN2C(=O)c3c(N4CCC(OC)C4(C)C)nc(-c4c(N)cccc4F)c(F)c3OC[C@H]2C1
InChIInChI=1S/C27H31F2N5O4/c1-5-19(35)32-11-12-33-15(13-32)14-38-24-21(26(33)36)25(34-10-9-18(37-4)27(34,2)3)31-23(22(24)29)20-16(28)7-6-8-17(20)30/h5-8,15,18H,1,9-14,30H2,2-4H3/t15-,18?/m1/s1
InChIKeyARQQNFGZESEIKI-NNJIEVJOSA-N
XLogP2.84
TPSA101.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.57
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-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
(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)-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)-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-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)-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-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-[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-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,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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)N1CCN2C(=O)c3c(N4CCC(OC)C4(C)C)nc(-c4c(N)cccc4F)c(F)c3OC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is ARQQNFGZESEIKI-NNJIEVJOSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-5-19(35)32-11-12-33-15(13-32)14-38-24-21(26(33)36)25(34-10-9-18(37-4)27(34,2)3)31-23(22(24)29)20-16(28)7-6-8-17(20)30/h5-8,15,18H,1,9-14,30H2,2-4H3/t15-,18?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.57 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166870092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).