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-(cyclopropylmethoxy)phenyl]urea

C36H38FN5O4 — CID 67761408

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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)phenyl]urea (PubChem CID 67761408) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)phenyl]urea
• PubChem CID: 67761408
• Molecular Formula: C36H38FN5O4
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.29
• 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-(cyclopropylmethoxy)phenyl]urea
• SMILES: O=C(Nc1cccc(OCC2CC2)c1)N[C@@H]1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
• InChI: InChI=1S/C36H38FN5O4/c37-30-10-3-1-8-28(30)33-29-9-2-4-11-31(29)42(21-32(43)41-19-23-12-13-24(20-41)15-14-23)35(44)34(39-33)40-36(45)38-26-6-5-7-27(18-26)46-22-25-16-17-25/h1-11,18,23-25,34H,12-17,19-22H2,(H2,38,40,45)/t23?,24?,34-/m0/s1
• InChIKey: USTWFXGTUXUTOV-AKIURYFPSA-N
• XLogP: 5.59
• TPSA: 103.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)phenyl]urea (CID 67761408) 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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)phenyl]urea is O=C(Nc1cccc(OCC2CC2)c1)N[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]-3-[3-(cyclopropylmethoxy)phenyl]urea?

The InChIKey is USTWFXGTUXUTOV-AKIURYFPSA-N. The full InChI is InChI=1S/C36H38FN5O4/c37-30-10-3-1-8-28(30)33-29-9-2-4-11-31(29)42(21-32(43)41-19-23-12-13-24(20-41)15-14-23)35(44)34(39-33)40-36(45)38-26-6-5-7-27(18-26)46-22-25-16-17-25/h1-11,18,23-25,34H,12-17,19-22H2,(H2,38,40,45)/t23?,24?,34-/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-(cyclopropylmethoxy)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-(cyclopropylmethoxy)phenyl]urea has a molecular weight of 623.73 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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-(cyclopropylmethoxy)phenyl]urea is sourced from PubChem (CID 67761408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).