1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea

C18H18BrN3O — CID 98537461

IUPAC1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea
SMILESO=C(N/N=C1\[C@H]2[C@H]3[C@H]4C[C@H]5[C@H]3[C@H](Br)[C@@H]2[C@@H]5[C@@H]14)Nc1ccccc1
InChIInChI=1S/C18H18BrN3O/c19-16-12-8-6-9-10(12)15-14(16)11(8)13(9)17(15)21-22-18(23)20-7-4-2-1-3-5-7/h1-5,8-16H,6H2,(H2,20,22,23)/b21-17-/t8-,9-,10+,11+,12-,13+,14-,15+,16+/m1/s1
InChIKeyFBZBNONCKRZHGH-BJYVEBSWSA-N
MW372.27 g/mol
LogP3.32
Rot. Bonds2

About 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea

1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea (PubChem CID 98537461) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea.

Molecular Properties

Compound Name1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea
PubChem CID98537461
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea
SMILESO=C(N/N=C1\[C@H]2[C@H]3[C@H]4C[C@H]5[C@H]3[C@H](Br)[C@@H]2[C@@H]5[C@@H]14)Nc1ccccc1
InChIInChI=1S/C18H18BrN3O/c19-16-12-8-6-9-10(12)15-14(16)11(8)13(9)17(15)21-22-18(23)20-7-4-2-1-3-5-7/h1-5,8-16H,6H2,(H2,20,22,23)/b21-17-/t8-,9-,10+,11+,12-,13+,14-,15+,16+/m1/s1
InChIKeyFBZBNONCKRZHGH-BJYVEBSWSA-N
XLogP3.32
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
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1-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-phenylurea
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1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-phenylurea
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(4Z)-4-(4-bromophenyl)-4-(phenylcarbamoylhydrazinylidene)butanoic acid
CID 9241838
[(1R,2R,3R,4S,5R,6R)-5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl] N-phenylcarbamate
CID 23229913
(1R,2S,6R,7S,8S,9R)-4-anilino-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11879039
4-[(1S,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-phenylbenzamide
CID 40735718
1-[1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-phenylurea
CID 60603723
1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea
CID 5378803
2-[(4-bromophenyl)carbamoylamino]-2-phenylacetic acid
CID 61189471
11-anilinopentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 15489266
1-phenyl-3-[(Z)-1-phenylethylideneamino]urea
CID 5407235

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea?
The IUPAC name of 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea (CID 98537461) is 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea.
What is the SMILES notation for 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea?
The canonical SMILES for 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea is O=C(N/N=C1\[C@H]2[C@H]3[C@H]4C[C@H]5[C@H]3[C@H](Br)[C@@H]2[C@@H]5[C@@H]14)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea?
The InChIKey is FBZBNONCKRZHGH-BJYVEBSWSA-N. The full InChI is InChI=1S/C18H18BrN3O/c19-16-12-8-6-9-10(12)15-14(16)11(8)13(9)17(15)21-22-18(23)20-7-4-2-1-3-5-7/h1-5,8-16H,6H2,(H2,20,22,23)/b21-17-/t8-,9-,10+,11+,12-,13+,14-,15+,16+/m1/s1.
What are the key properties of 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea?
1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea has a molecular weight of 372.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(1R,2S,3S,5S,6R,7S,8R,9R,10R)-7-bromo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]-3-phenylurea is sourced from PubChem (CID 98537461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).