(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone

C20H18FNO3 — CID 58759517

IUPAC(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2oc3cc4c(cc3c2N)CCCC4)ccc1F
InChIInChI=1S/C20H18FNO3/c1-24-17-10-13(6-7-15(17)21)19(23)20-18(22)14-8-11-4-2-3-5-12(11)9-16(14)25-20/h6-10H,2-5,22H2,1H3
InChIKeyCRMSXQVYMRXNNV-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.27
Rot. Bonds3

About (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone

(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone (PubChem CID 58759517) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone
PubChem CID58759517
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2oc3cc4c(cc3c2N)CCCC4)ccc1F
InChIInChI=1S/C20H18FNO3/c1-24-17-10-13(6-7-15(17)21)19(23)20-18(22)14-8-11-4-2-3-5-12(11)9-16(14)25-20/h6-10H,2-5,22H2,1H3
InChIKeyCRMSXQVYMRXNNV-UHFFFAOYSA-N
XLogP4.27
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone (CID 58759517) is (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone is COc1cc(C(=O)c2oc3cc4c(cc3c2N)CCCC4)ccc1F.
What is the InChIKey of (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone?
The InChIKey is CRMSXQVYMRXNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-24-17-10-13(6-7-15(17)21)19(23)20-18(22)14-8-11-4-2-3-5-12(11)9-16(14)25-20/h6-10H,2-5,22H2,1H3.
What are the key properties of (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone?
(3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone has a molecular weight of 339.37 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(4-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 58759517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).