1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

About 1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 89246695) has the molecular formula C26H32ClFN4O2 and a molecular weight of 487.02 g/mol. Its IUPAC name is 1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name	1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
PubChem CID	89246695
Molecular Formula	C26H32ClFN4O2
Molecular Weight	487.02 g/mol
Exact Mass	486.22
IUPAC Name	1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
SMILES	Nc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChI	InChI=1S/C26H32ClFN4O2/c27-23-14-20(4-5-24(23)28)30-25(34)32(11-10-31-9-7-22(33)16-31)21-6-8-26(15-18(26)13-21)17-2-1-3-19(29)12-17/h1-5,12,14,18,21-22,33H,6-11,13,15-16,29H2,(H,30,34)/t18?,21-,22-,26-/m1/s1
InChIKey	IJOJIBFDIIDXPL-GXHNFVJISA-N
XLogP	4.47
TPSA	81.83 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.02
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 89246695) is 1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is Nc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1.

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

The InChIKey is IJOJIBFDIIDXPL-GXHNFVJISA-N. The full InChI is InChI=1S/C26H32ClFN4O2/c27-23-14-20(4-5-24(23)28)30-25(34)32(11-10-31-9-7-22(33)16-31)21-6-8-26(15-18(26)13-21)17-2-1-3-19(29)12-17/h1-5,12,14,18,21-22,33H,6-11,13,15-16,29H2,(H,30,34)/t18?,21-,22-,26-/m1/s1.

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

1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 487.02 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6S)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3-chloro-4-fluorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 89246695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).