ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate

C29H29FN2O5 — CID 170267512

IUPACethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate
SMILESCCOC(=O)Cc1cccc2c1OC(c1cc(-c3cccc(CN)c3F)c3occc3c1OC)CN2C
InChIInChI=1S/C29H29FN2O5/c1-4-35-25(33)13-17-7-6-10-23-27(17)37-24(16-32(23)2)22-14-21(19-9-5-8-18(15-31)26(19)30)29-20(11-12-36-29)28(22)34-3/h5-12,14,24H,4,13,15-16,31H2,1-3H3
InChIKeyYLHXUFYSDJWVCZ-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.38
Rot. Bonds7

About ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate

ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate (PubChem CID 170267512) has the molecular formula C29H29FN2O5 and a molecular weight of 504.56 g/mol. Its IUPAC name is ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate
PubChem CID170267512
Molecular FormulaC29H29FN2O5
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Nameethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate
SMILESCCOC(=O)Cc1cccc2c1OC(c1cc(-c3cccc(CN)c3F)c3occc3c1OC)CN2C
InChIInChI=1S/C29H29FN2O5/c1-4-35-25(33)13-17-7-6-10-23-27(17)37-24(16-32(23)2)22-14-21(19-9-5-8-18(15-31)26(19)30)29-20(11-12-36-29)28(22)34-3/h5-12,14,24H,4,13,15-16,31H2,1-3H3
InChIKeyYLHXUFYSDJWVCZ-UHFFFAOYSA-N
XLogP5.38
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate?
The IUPAC name of ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate (CID 170267512) is ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate?
The canonical SMILES for ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate is CCOC(=O)Cc1cccc2c1OC(c1cc(-c3cccc(CN)c3F)c3occc3c1OC)CN2C.
What is the InChIKey of ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate?
The InChIKey is YLHXUFYSDJWVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O5/c1-4-35-25(33)13-17-7-6-10-23-27(17)37-24(16-32(23)2)22-14-21(19-9-5-8-18(15-31)26(19)30)29-20(11-12-36-29)28(22)34-3/h5-12,14,24H,4,13,15-16,31H2,1-3H3.
What are the key properties of ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate?
ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate has a molecular weight of 504.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[7-[3-(aminomethyl)-2-fluorophenyl]-4-methoxy-1-benzofuran-5-yl]-4-methyl-2,3-dihydro-1,4-benzoxazin-8-yl]acetate is sourced from PubChem (CID 170267512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).