3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea

C29H36ClFN4O2 — CID 59681069

About 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea (PubChem CID 59681069) has the molecular formula C29H36ClFN4O2 and a molecular weight of 527.08 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea
• PubChem CID: 59681069
• Molecular Formula: C29H36ClFN4O2
• Molecular Weight: 527.08 g/mol
• Exact Mass: 526.25
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea
• SMILES: CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)CO
• InChI: InChI=1S/C29H36ClFN4O2/c1-19(2)34(20(3)18-36)11-12-35(28(37)33-24-7-8-27(31)26(30)15-24)25-9-10-29(16-23(29)14-25)22-6-4-5-21(13-22)17-32/h4-8,13,15,19-20,23,25,36H,9-12,14,16,18H2,1-3H3,(H,33,37)/t20?,23?,25-,29-/m1/s1
• InChIKey: NVOIKGFSSQURNJ-SXQURNBJSA-N
• XLogP: 5.79
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.08
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea (CID 59681069) is 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea is CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)CO.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea?

The InChIKey is NVOIKGFSSQURNJ-SXQURNBJSA-N. The full InChI is InChI=1S/C29H36ClFN4O2/c1-19(2)34(20(3)18-36)11-12-35(28(37)33-24-7-8-27(31)26(30)15-24)25-9-10-29(16-23(29)14-25)22-6-4-5-21(13-22)17-32/h4-8,13,15,19-20,23,25,36H,9-12,14,16,18H2,1-3H3,(H,33,37)/t20?,23?,25-,29-/m1/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea has a molecular weight of 527.08 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-1-[2-[1-hydroxypropan-2-yl(propan-2-yl)amino]ethyl]urea is sourced from PubChem (CID 59681069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).