1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea

C25H24F2N2O — CID 70370290

IUPAC1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESO=C(Nc1ccc(F)cc1F)N(Cc1ccccc1)C1CCCc2ccccc2C1
InChIInChI=1S/C25H24F2N2O/c26-21-13-14-24(23(27)16-21)28-25(30)29(17-18-7-2-1-3-8-18)22-12-6-11-19-9-4-5-10-20(19)15-22/h1-5,7-10,13-14,16,22H,6,11-12,15,17H2,(H,28,30)
InChIKeyKIEJSGBYFHUGAO-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.95
Rot. Bonds4

About 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea

1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (PubChem CID 70370290) has the molecular formula C25H24F2N2O and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
PubChem CID70370290
Molecular FormulaC25H24F2N2O
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
SMILESO=C(Nc1ccc(F)cc1F)N(Cc1ccccc1)C1CCCc2ccccc2C1
InChIInChI=1S/C25H24F2N2O/c26-21-13-14-24(23(27)16-21)28-25(30)29(17-18-7-2-1-3-8-18)22-12-6-11-19-9-4-5-10-20(19)15-22/h1-5,7-10,13-14,16,22H,6,11-12,15,17H2,(H,28,30)
InChIKeyKIEJSGBYFHUGAO-UHFFFAOYSA-N
XLogP5.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
CID 88613035
1-[(5-tert-butyl-4-hydroxy-2-methylphenyl)methyl]-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea
CID 88613036
1-benzyl-3-(2,4-difluorophenyl)-1-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 70370266
N-benzyl-2-[cyclohexyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060060
1-benzyl-3-(2,4-difluorophenyl)-1-ethylurea
CID 108989059
1-benzyl-1-cyclopropyl-3-(2-fluoro-5-methylphenyl)urea
CID 86987326
1-(2,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 24819108
1-cyclopropyl-3-(2,4-difluorophenyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]urea
CID 51092725
N-(2,4-difluorophenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)benzamide
CID 59058079
1-benzyl-3-(2-fluoro-4-methylphenyl)-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711638
3-(2,4-difluorophenyl)-1-ethyl-1-piperidin-4-ylurea
CID 60805584
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The IUPAC name of 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea (CID 70370290) is 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea.
What is the SMILES notation for 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The canonical SMILES for 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is O=C(Nc1ccc(F)cc1F)N(Cc1ccccc1)C1CCCc2ccccc2C1.
What is the InChIKey of 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
The InChIKey is KIEJSGBYFHUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O/c26-21-13-14-24(23(27)16-21)28-25(30)29(17-18-7-2-1-3-8-18)22-12-6-11-19-9-4-5-10-20(19)15-22/h1-5,7-10,13-14,16,22H,6,11-12,15,17H2,(H,28,30).
What are the key properties of 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea?
1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea has a molecular weight of 406.48 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-difluorophenyl)-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)urea is sourced from PubChem (CID 70370290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).