1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea

C21H23F2N5O — CID 16749351

IUPAC1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1cc(F)c(N2CCCCCC2)c(F)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H23F2N5O/c22-16-10-14(11-17(23)20(16)28-8-3-1-2-4-9-28)12-24-21(29)26-18-6-5-7-19-15(18)13-25-27-19/h5-7,10-11,13H,1-4,8-9,12H2,(H,25,27)(H2,24,26,29)
InChIKeyHSMAOWOUKFTCGP-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.54
Rot. Bonds4

About 1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea

1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 16749351) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID16749351
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea
SMILESO=C(NCc1cc(F)c(N2CCCCCC2)c(F)c1)Nc1cccc2[nH]ncc12
InChIInChI=1S/C21H23F2N5O/c22-16-10-14(11-17(23)20(16)28-8-3-1-2-4-9-28)12-24-21(29)26-18-6-5-7-19-15(18)13-25-27-19/h5-7,10-11,13H,1-4,8-9,12H2,(H,25,27)(H2,24,26,29)
InChIKeyHSMAOWOUKFTCGP-UHFFFAOYSA-N
XLogP4.54
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.54
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)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea (CID 16749351) is 1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea is O=C(NCc1cc(F)c(N2CCCCCC2)c(F)c1)Nc1cccc2[nH]ncc12.
What is the InChIKey of 1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is HSMAOWOUKFTCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c22-16-10-14(11-17(23)20(16)28-8-3-1-2-4-9-28)12-24-21(29)26-18-6-5-7-19-15(18)13-25-27-19/h5-7,10-11,13H,1-4,8-9,12H2,(H,25,27)(H2,24,26,29).
What are the key properties of 1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[4-(azepan-1-yl)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 399.45 g/mol, XLogP of 4.54, 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)-3,5-difluorophenyl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 16749351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).