1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea

C35H36FN5O3 — CID 19081151

IUPAC1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)CCC2)NC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIInChI=1S/C35H36FN5O3/c36-29-10-3-1-8-27(29)32-28-9-2-4-11-30(28)41(21-31(42)40-19-22-12-13-23(20-40)15-14-22)34(43)33(38-32)39-35(44)37-26-17-16-24-6-5-7-25(24)18-26/h1-4,8-11,16-18,22-23,33H,5-7,12-15,19-21H2,(H2,37,39,44)
InChIKeyXBBKNAYKJQJGIU-UHFFFAOYSA-N
MW593.70 g/mol
LogP5.29
Rot. Bonds5

About 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea (PubChem CID 19081151) has the molecular formula C35H36FN5O3 and a molecular weight of 593.70 g/mol. Its IUPAC name is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea.

Molecular Properties

Compound Name1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
PubChem CID19081151
Molecular FormulaC35H36FN5O3
Molecular Weight593.70 g/mol
Exact Mass593.28
IUPAC Name1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)CCC2)NC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIInChI=1S/C35H36FN5O3/c36-29-10-3-1-8-27(29)32-28-9-2-4-11-30(28)41(21-31(42)40-19-22-12-13-23(20-40)15-14-22)34(43)33(38-32)39-35(44)37-26-17-16-24-6-5-7-25(24)18-26/h1-4,8-11,16-18,22-23,33H,5-7,12-15,19-21H2,(H2,37,39,44)
InChIKeyXBBKNAYKJQJGIU-UHFFFAOYSA-N
XLogP5.29
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.70
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea (CID 19081151) is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea.
What is the SMILES notation for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The canonical SMILES for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea is O=C(Nc1ccc2c(c1)CCC2)NC1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O.
What is the InChIKey of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The InChIKey is XBBKNAYKJQJGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O3/c36-29-10-3-1-8-27(29)32-28-9-2-4-11-30(28)41(21-31(42)40-19-22-12-13-23(20-40)15-14-22)34(43)33(38-32)39-35(44)37-26-17-16-24-6-5-7-25(24)18-26/h1-4,8-11,16-18,22-23,33H,5-7,12-15,19-21H2,(H2,37,39,44).
What are the key properties of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea has a molecular weight of 593.70 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea is sourced from PubChem (CID 19081151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).