3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

C27H31FN2O4 — CID 69426695

IUPAC3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCOc1cccc2c(CCCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)coc12
InChIInChI=1S/C27H31FN2O4/c1-32-24-10-5-9-20-17(15-33-26(20)24)6-2-3-13-30(18-7-4-8-18)19-14-22-21(27(29)31)11-12-23(28)25(22)34-16-19/h5,9-12,15,18-19H,2-4,6-8,13-14,16H2,1H3,(H2,29,31)
InChIKeyKRWUASQGUSTMLS-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.86
Rot. Bonds9

About 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide

3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (PubChem CID 69426695) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.

Molecular Properties

Compound Name3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
PubChem CID69426695
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
SMILESCOc1cccc2c(CCCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)coc12
InChIInChI=1S/C27H31FN2O4/c1-32-24-10-5-9-20-17(15-33-26(20)24)6-2-3-13-30(18-7-4-8-18)19-14-22-21(27(29)31)11-12-23(28)25(22)34-16-19/h5,9-12,15,18-19H,2-4,6-8,13-14,16H2,1H3,(H2,29,31)
InChIKeyKRWUASQGUSTMLS-UHFFFAOYSA-N
XLogP4.86
TPSA77.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The IUPAC name of 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide (CID 69426695) is 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide.
What is the SMILES notation for 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The canonical SMILES for 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is COc1cccc2c(CCCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)coc12.
What is the InChIKey of 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
The InChIKey is KRWUASQGUSTMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-32-24-10-5-9-20-17(15-33-26(20)24)6-2-3-13-30(18-7-4-8-18)19-14-22-21(27(29)31)11-12-23(28)25(22)34-16-19/h5,9-12,15,18-19H,2-4,6-8,13-14,16H2,1H3,(H2,29,31).
What are the key properties of 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide?
3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[4-(7-methoxy-1-benzofuran-3-yl)butyl]amino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide is sourced from PubChem (CID 69426695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).