1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea

C23H28FN3O4 — CID 55746547

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea
SMILESCC1CN(c2ccc(NC(=O)N(C)CC3COc4ccccc4O3)cc2F)CC(C)O1
InChIInChI=1S/C23H28FN3O4/c1-15-11-27(12-16(2)30-15)20-9-8-17(10-19(20)24)25-23(28)26(3)13-18-14-29-21-6-4-5-7-22(21)31-18/h4-10,15-16,18H,11-14H2,1-3H3,(H,25,28)
InChIKeyOOAMILGJWOWZCE-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.74
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea (PubChem CID 55746547) has the molecular formula C23H28FN3O4 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea
PubChem CID55746547
Molecular FormulaC23H28FN3O4
Molecular Weight429.49 g/mol
Exact Mass429.21
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea
SMILESCC1CN(c2ccc(NC(=O)N(C)CC3COc4ccccc4O3)cc2F)CC(C)O1
InChIInChI=1S/C23H28FN3O4/c1-15-11-27(12-16(2)30-15)20-9-8-17(10-19(20)24)25-23(28)26(3)13-18-14-29-21-6-4-5-7-22(21)31-18/h4-10,15-16,18H,11-14H2,1-3H3,(H,25,28)
InChIKeyOOAMILGJWOWZCE-UHFFFAOYSA-N
XLogP3.74
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
3-(4-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methylurea
CID 43064611
2-chloro-N-cyclopropyl-5-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)carbamoyl]amino]benzamide
CID 55836454
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]urea
CID 100853661
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-phenylcyclobutane-1-carboxamide
CID 52534682
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672
1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 75461653
2-(2,5-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18098542
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
CID 31978663

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea (CID 55746547) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea is CC1CN(c2ccc(NC(=O)N(C)CC3COc4ccccc4O3)cc2F)CC(C)O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea?
The InChIKey is OOAMILGJWOWZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4/c1-15-11-27(12-16(2)30-15)20-9-8-17(10-19(20)24)25-23(28)26(3)13-18-14-29-21-6-4-5-7-22(21)31-18/h4-10,15-16,18H,11-14H2,1-3H3,(H,25,28).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea has a molecular weight of 429.49 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-1-methylurea is sourced from PubChem (CID 55746547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).