1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea

C21H24ClN5O — CID 16749244

IUPAC1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2CCCCCC2)cc1Cl)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H24ClN5O/c22-18-12-16(27-10-3-1-2-4-11-27)9-8-15(18)13-23-21(28)25-19-6-5-7-20-17(19)14-24-26-20/h5-9,12,14H,1-4,10-11,13H2,(H,24,26)(H2,23,25,28)
InChIKeyFLNHGCZGIIRXLR-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.92
Rot. Bonds4

About 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16749244) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16749244
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1ccc(N2CCCCCC2)cc1Cl)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H24ClN5O/c22-18-12-16(27-10-3-1-2-4-11-27)9-8-15(18)13-23-21(28)25-19-6-5-7-20-17(19)14-24-26-20/h5-9,12,14H,1-4,10-11,13H2,(H,24,26)(H2,23,25,28)
InChIKeyFLNHGCZGIIRXLR-UHFFFAOYSA-N
XLogP4.92
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16749244) is 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1ccc(N2CCCCCC2)cc1Cl)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is FLNHGCZGIIRXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c22-18-12-16(27-10-3-1-2-4-11-27)9-8-15(18)13-23-21(28)25-19-6-5-7-20-17(19)14-24-26-20/h5-9,12,14H,1-4,10-11,13H2,(H,24,26)(H2,23,25,28).
What are the key properties of 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 397.91 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepan-1-yl)-2-chlorophenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16749244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).