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

C32H32FN5O3 — CID 67689460

IUPAC1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea
SMILESNC(=O)N(c1ccccc1)[C@H]1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIInChI=1S/C32H32FN5O3/c33-26-12-6-4-10-24(26)29-25-11-5-7-13-27(25)37(20-28(39)36-18-21-14-15-22(19-36)17-16-21)31(40)30(35-29)38(32(34)41)23-8-2-1-3-9-23/h1-13,21-22,30H,14-20H2,(H2,34,41)/t21?,22?,30-/m1/s1
InChIKeyNGIVDPAANVTBGV-SWFUTCNKSA-N
MW553.64 g/mol
LogP4.57
Rot. Bonds5

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

1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea (PubChem CID 67689460) has the molecular formula C32H32FN5O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea.

Molecular Properties

Compound Name1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea
PubChem CID67689460
Molecular FormulaC32H32FN5O3
Molecular Weight553.64 g/mol
Exact Mass553.25
IUPAC Name1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea
SMILESNC(=O)N(c1ccccc1)[C@H]1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIInChI=1S/C32H32FN5O3/c33-26-12-6-4-10-24(26)29-25-11-5-7-13-27(25)37(20-28(39)36-18-21-14-15-22(19-36)17-16-21)31(40)30(35-29)38(32(34)41)23-8-2-1-3-9-23/h1-13,21-22,30H,14-20H2,(H2,34,41)/t21?,22?,30-/m1/s1
InChIKeyNGIVDPAANVTBGV-SWFUTCNKSA-N
XLogP4.57
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea?
The IUPAC name of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea (CID 67689460) is 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea.
What is the SMILES notation for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea?
The canonical SMILES for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea is NC(=O)N(c1ccccc1)[C@H]1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O.
What is the InChIKey of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea?
The InChIKey is NGIVDPAANVTBGV-SWFUTCNKSA-N. The full InChI is InChI=1S/C32H32FN5O3/c33-26-12-6-4-10-24(26)29-25-11-5-7-13-27(25)37(20-28(39)36-18-21-14-15-22(19-36)17-16-21)31(40)30(35-29)38(32(34)41)23-8-2-1-3-9-23/h1-13,21-22,30H,14-20H2,(H2,34,41)/t21?,22?,30-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea?
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea has a molecular weight of 553.64 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-phenylurea is sourced from PubChem (CID 67689460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).