1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea

C25H33Cl2FN6O3 — CID 58679188

IUPAC1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
SMILESCN(C)CCN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2ccc(F)c(Cl)c2Cl)CCC1=O
InChIInChI=1S/C25H33Cl2FN6O3/c1-25(2,3)18-14-17(30-24(37)29-16-7-6-15(28)20(26)21(16)27)22(31-18)23(36)34-9-8-19(35)33(12-13-34)11-10-32(4)5/h6-7,14,31H,8-13H2,1-5H3,(H2,29,30,37)
InChIKeyLEZFNBIWSAEVIM-UHFFFAOYSA-N
MW555.48 g/mol
LogP4.64
Rot. Bonds6

About 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea

1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea (PubChem CID 58679188) has the molecular formula C25H33Cl2FN6O3 and a molecular weight of 555.48 g/mol. Its IUPAC name is 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
PubChem CID58679188
Molecular FormulaC25H33Cl2FN6O3
Molecular Weight555.48 g/mol
Exact Mass554.20
IUPAC Name1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea
SMILESCN(C)CCN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2ccc(F)c(Cl)c2Cl)CCC1=O
InChIInChI=1S/C25H33Cl2FN6O3/c1-25(2,3)18-14-17(30-24(37)29-16-7-6-15(28)20(26)21(16)27)22(31-18)23(36)34-9-8-19(35)33(12-13-34)11-10-32(4)5/h6-7,14,31H,8-13H2,1-5H3,(H2,29,30,37)
InChIKeyLEZFNBIWSAEVIM-UHFFFAOYSA-N
XLogP4.64
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea (CID 58679188) is 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea is CN(C)CCN1CCN(C(=O)c2[nH]c(C(C)(C)C)cc2NC(=O)Nc2ccc(F)c(Cl)c2Cl)CCC1=O.
What is the InChIKey of 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea?
The InChIKey is LEZFNBIWSAEVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2FN6O3/c1-25(2,3)18-14-17(30-24(37)29-16-7-6-15(28)20(26)21(16)27)22(31-18)23(36)34-9-8-19(35)33(12-13-34)11-10-32(4)5/h6-7,14,31H,8-13H2,1-5H3,(H2,29,30,37).
What are the key properties of 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea?
1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea has a molecular weight of 555.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-2-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepane-1-carbonyl]-1H-pyrrol-3-yl]-3-(2,3-dichloro-4-fluorophenyl)urea is sourced from PubChem (CID 58679188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).