1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea

C34H34FN9O3 — CID 10484212

IUPAC1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIInChI=1S/C34H34FN9O3/c1-20-6-4-10-26-29(25-9-2-3-11-27(25)35)37-32(38-34(47)36-24-8-5-7-23(16-24)31-39-41-42-40-31)33(46)44(30(20)26)19-28(45)43-17-21-12-13-22(18-43)15-14-21/h2-11,16,21-22,32H,12-15,17-19H2,1H3,(H2,36,38,47)(H,39,40,41,42)
InChIKeyROLRUNMSDPGQLT-UHFFFAOYSA-N
MW635.70 g/mol
LogP4.29
Rot. Bonds6

About 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 10484212) has the molecular formula C34H34FN9O3 and a molecular weight of 635.70 g/mol. Its IUPAC name is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID10484212
Molecular FormulaC34H34FN9O3
Molecular Weight635.70 g/mol
Exact Mass635.28
IUPAC Name1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIInChI=1S/C34H34FN9O3/c1-20-6-4-10-26-29(25-9-2-3-11-27(25)35)37-32(38-34(47)36-24-8-5-7-23(16-24)31-39-41-42-40-31)33(46)44(30(20)26)19-28(45)43-17-21-12-13-22(18-43)15-14-21/h2-11,16,21-22,32H,12-15,17-19H2,1H3,(H2,36,38,47)(H,39,40,41,42)
InChIKeyROLRUNMSDPGQLT-UHFFFAOYSA-N
XLogP4.29
TPSA148.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.70
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]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)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea (CID 10484212) is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea is Cc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F.
What is the InChIKey of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is ROLRUNMSDPGQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN9O3/c1-20-6-4-10-26-29(25-9-2-3-11-27(25)35)37-32(38-34(47)36-24-8-5-7-23(16-24)31-39-41-42-40-31)33(46)44(30(20)26)19-28(45)43-17-21-12-13-22(18-43)15-14-21/h2-11,16,21-22,32H,12-15,17-19H2,1H3,(H2,36,38,47)(H,39,40,41,42).
What are the key properties of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 635.70 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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)-9-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 10484212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).