4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

C23H21FN4O2 — CID 53108155

IUPAC4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nc(N2CCCCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C23H21FN4O2/c24-15-9-11-16(12-10-15)25-23(29)21-26-19-17-7-3-4-8-18(17)30-20(19)22(27-21)28-13-5-1-2-6-14-28/h3-4,7-12H,1-2,5-6,13-14H2,(H,25,29)
InChIKeyVYMURXXSSOVYST-UHFFFAOYSA-N
MW404.45 g/mol
LogP5.15
Rot. Bonds3

About 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (PubChem CID 53108155) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
PubChem CID53108155
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1nc(N2CCCCCC2)c2oc3ccccc3c2n1
InChIInChI=1S/C23H21FN4O2/c24-15-9-11-16(12-10-15)25-23(29)21-26-19-17-7-3-4-8-18(17)30-20(19)22(27-21)28-13-5-1-2-6-14-28/h3-4,7-12H,1-2,5-6,13-14H2,(H,25,29)
InChIKeyVYMURXXSSOVYST-UHFFFAOYSA-N
XLogP5.15
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-difluorophenyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 156599917
N-[(4-methylphenyl)methyl]-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53010506
4-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108157
N-(furan-2-ylmethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 46381773
4-(azepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108189
4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxylic acid
CID 20873532
N-benzyl-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108053
N-[(4-ethylphenyl)methyl]-4-morpholin-4-yl-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide
CID 53108091
cesium;carbanide;2,4-dipyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;formic acid
CID 177223712
2-(chloromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124631
2-(azepan-1-yl)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109313205
N-(4-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882278

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide (CID 53108155) is 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is O=C(Nc1ccc(F)cc1)c1nc(N2CCCCCC2)c2oc3ccccc3c2n1.
What is the InChIKey of 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is VYMURXXSSOVYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-15-9-11-16(12-10-15)25-23(29)21-26-19-17-7-3-4-8-18(17)30-20(19)22(27-21)28-13-5-1-2-6-14-28/h3-4,7-12H,1-2,5-6,13-14H2,(H,25,29).
What are the key properties of 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide?
4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-(4-fluorophenyl)-[1]benzofuro[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 53108155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).