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

C36H38FN5O4 — CID 67687944

IUPAC1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea
SMILESNC(=O)N(c1cccc(OCC2CC2)c1)C1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIInChI=1S/C36H38FN5O4/c37-30-10-3-1-8-28(30)33-29-9-2-4-11-31(29)41(21-32(43)40-19-23-12-13-24(20-40)15-14-23)35(44)34(39-33)42(36(38)45)26-6-5-7-27(18-26)46-22-25-16-17-25/h1-11,18,23-25,34H,12-17,19-22H2,(H2,38,45)
InChIKeyLKYNFXGMXXFZAL-UHFFFAOYSA-N
MW623.73 g/mol
LogP5.36
Rot. Bonds8

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

1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea (PubChem CID 67687944) has the molecular formula C36H38FN5O4 and a molecular weight of 623.73 g/mol. Its IUPAC name is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea
PubChem CID67687944
Molecular FormulaC36H38FN5O4
Molecular Weight623.73 g/mol
Exact Mass623.29
IUPAC Name1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea
SMILESNC(=O)N(c1cccc(OCC2CC2)c1)C1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O
InChIInChI=1S/C36H38FN5O4/c37-30-10-3-1-8-28(30)33-29-9-2-4-11-31(29)41(21-32(43)40-19-23-12-13-24(20-40)15-14-23)35(44)34(39-33)42(36(38)45)26-6-5-7-27(18-26)46-22-25-16-17-25/h1-11,18,23-25,34H,12-17,19-22H2,(H2,38,45)
InChIKeyLKYNFXGMXXFZAL-UHFFFAOYSA-N
XLogP5.36
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)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)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea?
The IUPAC name of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea (CID 67687944) is 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea.
What is the SMILES notation for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea?
The canonical SMILES for 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea is NC(=O)N(c1cccc(OCC2CC2)c1)C1N=C(c2ccccc2F)c2ccccc2N(CC(=O)N2CC3CCC(CC3)C2)C1=O.
What is the InChIKey of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea?
The InChIKey is LKYNFXGMXXFZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O4/c37-30-10-3-1-8-28(30)33-29-9-2-4-11-31(29)41(21-32(43)40-19-23-12-13-24(20-40)15-14-23)35(44)34(39-33)42(36(38)45)26-6-5-7-27(18-26)46-22-25-16-17-25/h1-11,18,23-25,34H,12-17,19-22H2,(H2,38,45).
What are the key properties of 1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea?
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea has a molecular weight of 623.73 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea is sourced from PubChem (CID 67687944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).