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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea

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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea

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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea (PubChem CID 67762455) has the molecular formula C35H38FN5O4S and a molecular weight of 643.79 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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea.

Molecular Properties

Compound Name	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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea
PubChem CID	67762455
Molecular Formula	C35H38FN5O4S
Molecular Weight	643.79 g/mol
Exact Mass	643.26
IUPAC Name	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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea
SMILES	CSCCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChI	InChI=1S/C35H38FN5O4S/c1-46-18-17-45-26-8-6-7-25(19-26)37-35(44)39-33-34(43)41(22-31(42)40-20-23-13-14-24(21-40)16-15-23)30-12-5-3-10-28(30)32(38-33)27-9-2-4-11-29(27)36/h2-12,19,23-24,33H,13-18,20-22H2,1H3,(H2,37,39,44)/t23?,24?,33-/m0/s1
InChIKey	UDMZCXQGXHUPAT-ZHIBEAORSA-N
XLogP	5.55
TPSA	103.34 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea?

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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea (CID 67762455) 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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea.

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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea?

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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea is CSCCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1.

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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea?

The InChIKey is UDMZCXQGXHUPAT-ZHIBEAORSA-N. The full InChI is InChI=1S/C35H38FN5O4S/c1-46-18-17-45-26-8-6-7-25(19-26)37-35(44)39-33-34(43)41(22-31(42)40-20-23-13-14-24(21-40)16-15-23)30-12-5-3-10-28(30)32(38-33)27-9-2-4-11-29(27)36/h2-12,19,23-24,33H,13-18,20-22H2,1H3,(H2,37,39,44)/t23?,24?,33-/m0/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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea?

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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea has a molecular weight of 643.79 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-[3-(2-methylsulfanylethoxy)phenyl]urea is sourced from PubChem (CID 67762455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).