(E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide

C22H18FN3O2 — CID 45166009

IUPAC(E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCC1Cc2cccc(-c3ncccn3)c2O1
InChIInChI=1S/C22H18FN3O2/c23-17-8-5-15(6-9-17)7-10-20(27)26-14-18-13-16-3-1-4-19(21(16)28-18)22-24-11-2-12-25-22/h1-12,18H,13-14H2,(H,26,27)/b10-7+
InChIKeyOJKYCPNHEAUWMX-JXMROGBWSA-N
MW375.40 g/mol
LogP3.42
Rot. Bonds5

About (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide

(E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide (PubChem CID 45166009) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide
PubChem CID45166009
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name(E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCC1Cc2cccc(-c3ncccn3)c2O1
InChIInChI=1S/C22H18FN3O2/c23-17-8-5-15(6-9-17)7-10-20(27)26-14-18-13-16-3-1-4-19(21(16)28-18)22-24-11-2-12-25-22/h1-12,18H,13-14H2,(H,26,27)/b10-7+
InChIKeyOJKYCPNHEAUWMX-JXMROGBWSA-N
XLogP3.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-(1-methoxybutan-2-ylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 11293575
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-(piperidin-4-ylmethyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866401
(S)-N-(4-aminobutyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46866402
(S)-N-isobutyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886114
(S)-N-(cyclopropylmethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886115
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((tetrahydro-2H-pyran-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886117
N-(4-aminobutyl)-N-(2-(isopropylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886246
(S)-N-(4-aminobutyl)-N-(2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886248
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886450
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
2-[3-(4-fluorophenoxy)azetidin-1-yl]-N-[(2-methoxyphenyl)methyl]pyrimidin-4-amine
CID 44528415

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide (CID 45166009) is (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCC1Cc2cccc(-c3ncccn3)c2O1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide?
The InChIKey is OJKYCPNHEAUWMX-JXMROGBWSA-N. The full InChI is InChI=1S/C22H18FN3O2/c23-17-8-5-15(6-9-17)7-10-20(27)26-14-18-13-16-3-1-4-19(21(16)28-18)22-24-11-2-12-25-22/h1-12,18H,13-14H2,(H,26,27)/b10-7+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide has a molecular weight of 375.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-[(7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 45166009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).