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

C12H13FIN3O — CID 129445434

IUPAC[[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
SMILESNC(=O)NN=C1[C@H]2[C@H]3C[C@H]4[C@H]5[C@@H]3[C@H]1[C@](F)([C@H]42)[C@H]5I
InChIInChI=1S/C12H13FIN3O/c13-12-7-3-1-2-4(5(3)10(12)14)8(12)9(6(2)7)16-17-11(15)18/h2-8,10H,1H2,(H3,15,17,18)/t2-,3-,4+,5-,6-,7+,8+,10-,12+/m0/s1
InChIKeyMBGUCZDUDAPKPA-XBZXQYOISA-N
MW361.16 g/mol
LogP1.29
Rot. Bonds1

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

[[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea (PubChem CID 129445434) has the molecular formula C12H13FIN3O and a molecular weight of 361.16 g/mol. Its IUPAC name is [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea.

Molecular Properties

Compound Name[[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
PubChem CID129445434
Molecular FormulaC12H13FIN3O
Molecular Weight361.16 g/mol
Exact Mass361.01
IUPAC Name[[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea
SMILESNC(=O)NN=C1[C@H]2[C@H]3C[C@H]4[C@H]5[C@@H]3[C@H]1[C@](F)([C@H]42)[C@H]5I
InChIInChI=1S/C12H13FIN3O/c13-12-7-3-1-2-4(5(3)10(12)14)8(12)9(6(2)7)16-17-11(15)18/h2-8,10H,1H2,(H3,15,17,18)/t2-,3-,4+,5-,6-,7+,8+,10-,12+/m0/s1
InChIKeyMBGUCZDUDAPKPA-XBZXQYOISA-N
XLogP1.29
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 51.29
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea?
The IUPAC name of [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea (CID 129445434) is [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea.
What is the SMILES notation for [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea?
The canonical SMILES for [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea is NC(=O)NN=C1[C@H]2[C@H]3C[C@H]4[C@H]5[C@@H]3[C@H]1[C@](F)([C@H]42)[C@H]5I.
What is the InChIKey of [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea?
The InChIKey is MBGUCZDUDAPKPA-XBZXQYOISA-N. The full InChI is InChI=1S/C12H13FIN3O/c13-12-7-3-1-2-4(5(3)10(12)14)8(12)9(6(2)7)16-17-11(15)18/h2-8,10H,1H2,(H3,15,17,18)/t2-,3-,4+,5-,6-,7+,8+,10-,12+/m0/s1.
What are the key properties of [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea?
[[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea has a molecular weight of 361.16 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,2R,3S,5R,6R,7S,8S,9S,10S)-6-fluoro-7-iodo-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanylidene]amino]urea is sourced from PubChem (CID 129445434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).