1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea

C19H26ClFN4O2 — CID 142311993

IUPAC1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea
SMILESCC(C)(C1CCCC[C@@H](N(F)C(N)=O)C1)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C19H26ClFN4O2/c1-19(2,12-5-3-4-6-14(8-12)25(21)18(22)27)17(26)15-9-13(20)7-11-10-23-24-16(11)15/h7,9-10,12,14,17,26H,3-6,8H2,1-2H3,(H2,22,27)(H,23,24)/t12?,14-,17?/m1/s1
InChIKeyDUHZIADVTWILBH-KDJCLPLCSA-N
MW396.89 g/mol
LogP4.49
Rot. Bonds4

About 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea

1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea (PubChem CID 142311993) has the molecular formula C19H26ClFN4O2 and a molecular weight of 396.89 g/mol. Its IUPAC name is 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea.

Molecular Properties

Compound Name1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea
PubChem CID142311993
Molecular FormulaC19H26ClFN4O2
Molecular Weight396.89 g/mol
Exact Mass396.17
IUPAC Name1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea
SMILESCC(C)(C1CCCC[C@@H](N(F)C(N)=O)C1)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C19H26ClFN4O2/c1-19(2,12-5-3-4-6-14(8-12)25(21)18(22)27)17(26)15-9-13(20)7-11-10-23-24-16(11)15/h7,9-10,12,14,17,26H,3-6,8H2,1-2H3,(H2,22,27)(H,23,24)/t12?,14-,17?/m1/s1
InChIKeyDUHZIADVTWILBH-KDJCLPLCSA-N
XLogP4.49
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea?
The IUPAC name of 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea (CID 142311993) is 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea.
What is the SMILES notation for 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea?
The canonical SMILES for 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea is CC(C)(C1CCCC[C@@H](N(F)C(N)=O)C1)C(O)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea?
The InChIKey is DUHZIADVTWILBH-KDJCLPLCSA-N. The full InChI is InChI=1S/C19H26ClFN4O2/c1-19(2,12-5-3-4-6-14(8-12)25(21)18(22)27)17(26)15-9-13(20)7-11-10-23-24-16(11)15/h7,9-10,12,14,17,26H,3-6,8H2,1-2H3,(H2,22,27)(H,23,24)/t12?,14-,17?/m1/s1.
What are the key properties of 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea?
1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea has a molecular weight of 396.89 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]cycloheptyl]-1-fluorourea is sourced from PubChem (CID 142311993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).