1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea

C26H31FN4O5 — CID 54647898

IUPAC1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea
SMILESCN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1
InChIInChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23+,25-/m0/s1
InChIKeyPSOSBQVEQWFUAG-VUHNXCBZSA-N
MW498.56 g/mol
LogP2.63
Rot. Bonds5

About 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea

1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea (PubChem CID 54647898) has the molecular formula C26H31FN4O5 and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea
PubChem CID54647898
Molecular FormulaC26H31FN4O5
Molecular Weight498.56 g/mol
Exact Mass498.23
IUPAC Name1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea
SMILESCN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1
InChIInChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23+,25-/m0/s1
InChIKeyPSOSBQVEQWFUAG-VUHNXCBZSA-N
XLogP2.63
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea with MolForge

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Related Compounds

1-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea
CID 54647896
1-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 54647144
1-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(2-fluorophenyl)urea
CID 54648172
N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-(dimethylamino)acetamide
CID 54648515
N-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648007
N-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648005
methyl 2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54648197
N-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-methoxyacetamide
CID 54648186
2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
CID 54645894
2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
CID 54645893
N-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]oxane-4-carboxamide
CID 54648542
1-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-3-(2-morpholin-4-yl-2-oxoethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-methoxyphenyl)urea
CID 54648264

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea (CID 54647898) is 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea is CN1CCN(C(=O)C[C@@H]2C[C@@H]3c4cc(NC(=O)Nc5ccc(F)cc5)ccc4O[C@@H]3[C@@H](CO)O2)CC1.
What is the InChIKey of 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea?
The InChIKey is PSOSBQVEQWFUAG-VUHNXCBZSA-N. The full InChI is InChI=1S/C26H31FN4O5/c1-30-8-10-31(11-9-30)24(33)14-19-13-21-20-12-18(6-7-22(20)36-25(21)23(15-32)35-19)29-26(34)28-17-4-2-16(27)3-5-17/h2-7,12,19,21,23,25,32H,8-11,13-15H2,1H3,(H2,28,29,34)/t19-,21+,23+,25-/m0/s1.
What are the key properties of 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea?
1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea has a molecular weight of 498.56 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 54647898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).