1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea

C22H26F2N4O — CID 124721453

IUPAC1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea
SMILESCN1CCCN(c2ccc(NC(=O)N[C@H]3CCc4cc(F)ccc43)cc2F)CC1
InChIInChI=1S/C22H26F2N4O/c1-27-9-2-10-28(12-11-27)21-8-5-17(14-19(21)24)25-22(29)26-20-7-3-15-13-16(23)4-6-18(15)20/h4-6,8,13-14,20H,2-3,7,9-12H2,1H3,(H2,25,26,29)/t20-/m0/s1
InChIKeyADBORCLBYCLPMF-FQEVSTJZSA-N
MW400.47 g/mol
LogP3.92
Rot. Bonds3

About 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea

1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea (PubChem CID 124721453) has the molecular formula C22H26F2N4O and a molecular weight of 400.47 g/mol. Its IUPAC name is 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea
PubChem CID124721453
Molecular FormulaC22H26F2N4O
Molecular Weight400.47 g/mol
Exact Mass400.21
IUPAC Name1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea
SMILESCN1CCCN(c2ccc(NC(=O)N[C@H]3CCc4cc(F)ccc43)cc2F)CC1
InChIInChI=1S/C22H26F2N4O/c1-27-9-2-10-28(12-11-27)21-8-5-17(14-19(21)24)25-22(29)26-20-7-3-15-13-16(23)4-6-18(15)20/h4-6,8,13-14,20H,2-3,7,9-12H2,1H3,(H2,25,26,29)/t20-/m0/s1
InChIKeyADBORCLBYCLPMF-FQEVSTJZSA-N
XLogP3.92
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea?
The IUPAC name of 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea (CID 124721453) is 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea?
The canonical SMILES for 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea is CN1CCCN(c2ccc(NC(=O)N[C@H]3CCc4cc(F)ccc43)cc2F)CC1.
What is the InChIKey of 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea?
The InChIKey is ADBORCLBYCLPMF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26F2N4O/c1-27-9-2-10-28(12-11-27)21-8-5-17(14-19(21)24)25-22(29)26-20-7-3-15-13-16(23)4-6-18(15)20/h4-6,8,13-14,20H,2-3,7,9-12H2,1H3,(H2,25,26,29)/t20-/m0/s1.
What are the key properties of 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea?
1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea has a molecular weight of 400.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]urea is sourced from PubChem (CID 124721453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).