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

C35H36FN9O3 — CID 10009450

IUPAC1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIInChI=1S/C35H36FN9O3/c1-2-23-7-6-11-27-30(26-10-3-4-12-28(26)36)38-33(39-35(48)37-25-9-5-8-24(17-25)32-40-42-43-41-32)34(47)45(31(23)27)20-29(46)44-18-21-13-14-22(19-44)16-15-21/h3-12,17,21-22,33H,2,13-16,18-20H2,1H3,(H2,37,39,48)(H,40,41,42,43)
InChIKeyFIVXECIRGRXOPV-UHFFFAOYSA-N
MW649.73 g/mol
LogP4.55
Rot. Bonds7

About 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-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]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 10009450) has the molecular formula C35H36FN9O3 and a molecular weight of 649.73 g/mol. Its IUPAC name is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-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]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
PubChem CID10009450
Molecular FormulaC35H36FN9O3
Molecular Weight649.73 g/mol
Exact Mass649.29
IUPAC Name1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea
SMILESCCc1cccc2c1N(CC(=O)N1CC3CCC(CC3)C1)C(=O)C(NC(=O)Nc1cccc(-c3nn[nH]n3)c1)N=C2c1ccccc1F
InChIInChI=1S/C35H36FN9O3/c1-2-23-7-6-11-27-30(26-10-3-4-12-28(26)36)38-33(39-35(48)37-25-9-5-8-24(17-25)32-40-42-43-41-32)34(47)45(31(23)27)20-29(46)44-18-21-13-14-22(19-44)16-15-21/h3-12,17,21-22,33H,2,13-16,18-20H2,1H3,(H2,37,39,48)(H,40,41,42,43)
InChIKeyFIVXECIRGRXOPV-UHFFFAOYSA-N
XLogP4.55
TPSA148.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.73
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-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]-9-ethyl-5-(2-fluorophenyl)-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]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea (CID 10009450) is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-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]-9-ethyl-5-(2-fluorophenyl)-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]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea is CCc1cccc2c1N(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]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea?
The InChIKey is FIVXECIRGRXOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN9O3/c1-2-23-7-6-11-27-30(26-10-3-4-12-28(26)36)38-33(39-35(48)37-25-9-5-8-24(17-25)32-40-42-43-41-32)34(47)45(31(23)27)20-29(46)44-18-21-13-14-22(19-44)16-15-21/h3-12,17,21-22,33H,2,13-16,18-20H2,1H3,(H2,37,39,48)(H,40,41,42,43).
What are the key properties of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-9-ethyl-5-(2-fluorophenyl)-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]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 649.73 g/mol, XLogP of 4.55, 7 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]-9-ethyl-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 10009450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).