ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C34H32FN3O4 — CID 77405053

IUPACethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(-c3cncnc3)cc(F)cc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C34H32FN3O4/c1-6-40-33(39)32(42-34(3,4)5)28-19(2)13-25-24(21-16-36-18-37-17-21)14-22(35)15-26(25)30(28)23-7-8-27-29-20(10-12-41-27)9-11-38-31(23)29/h7-9,11,13-18,32H,6,10,12H2,1-5H3
InChIKeyAOFUGSFVIQSDLC-UHFFFAOYSA-N
MW565.65 g/mol
LogP7.31
Rot. Bonds6

About ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 77405053) has the molecular formula C34H32FN3O4 and a molecular weight of 565.65 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID77405053
Molecular FormulaC34H32FN3O4
Molecular Weight565.65 g/mol
Exact Mass565.24
IUPAC Nameethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(-c3cncnc3)cc(F)cc2c1-c1ccc2c3c(ccnc13)CCO2
InChIInChI=1S/C34H32FN3O4/c1-6-40-33(39)32(42-34(3,4)5)28-19(2)13-25-24(21-16-36-18-37-17-21)14-22(35)15-26(25)30(28)23-7-8-27-29-20(10-12-41-27)9-11-38-31(23)29/h7-9,11,13-18,32H,6,10,12H2,1-5H3
InChIKeyAOFUGSFVIQSDLC-UHFFFAOYSA-N
XLogP7.31
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Related Compounds

3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CID 66561902
(2S)-2-[2,7-dimethyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 59613670
2-[6-(2,6-Diethylphenyl)-2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 166629536
US10065953, Example 12
CID 118909575
US10106504, Example 43
CID 126601960
US10106504, Example 52
CID 126602020
4-(7-Ethoxy-6-fluoroquinazolin-4-yl)-2-propan-2-ylbenzoic acid
CID 172075069
US10106504, Example 64
CID 126601876
US10106504, Example 57
CID 126601996
US10106504, Example 33
CID 126601999
US10106504, Example 58
CID 126602014
US10106504, Example 55
CID 126602043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 77405053) is ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)cc2c(-c3cncnc3)cc(F)cc2c1-c1ccc2c3c(ccnc13)CCO2.
What is the InChIKey of ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is AOFUGSFVIQSDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O4/c1-6-40-33(39)32(42-34(3,4)5)28-19(2)13-25-24(21-16-36-18-37-17-21)14-22(35)15-26(25)30(28)23-7-8-27-29-20(10-12-41-27)9-11-38-31(23)29/h7-9,11,13-18,32H,6,10,12H2,1-5H3.
What are the key properties of ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 565.65 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-fluoro-3-methyl-1-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-5-pyrimidin-5-ylnaphthalen-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 77405053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).