1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea

C29H37N5O4 — CID 22865540

IUPAC1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCN1C(=O)[C@@H](N(C(N)=O)c2cccc(OCCN3CCOCC3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C29H37N5O4/c1-32-25-13-6-5-12-24(25)26(21-8-3-2-4-9-21)31-27(28(32)35)34(29(30)36)22-10-7-11-23(20-22)38-19-16-33-14-17-37-18-15-33/h5-7,10-13,20-21,27H,2-4,8-9,14-19H2,1H3,(H2,30,36)/t27-/m1/s1
InChIKeyFTYHPWGGRIYREI-HHHXNRCGSA-N
MW519.65 g/mol
LogP3.65
Rot. Bonds7

About 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea

1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea (PubChem CID 22865540) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea
PubChem CID22865540
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Name1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea
SMILESCN1C(=O)[C@@H](N(C(N)=O)c2cccc(OCCN3CCOCC3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C29H37N5O4/c1-32-25-13-6-5-12-24(25)26(21-8-3-2-4-9-21)31-27(28(32)35)34(29(30)36)22-10-7-11-23(20-22)38-19-16-33-14-17-37-18-15-33/h5-7,10-13,20-21,27H,2-4,8-9,14-19H2,1H3,(H2,30,36)/t27-/m1/s1
InChIKeyFTYHPWGGRIYREI-HHHXNRCGSA-N
XLogP3.65
TPSA100.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea?
The IUPAC name of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea (CID 22865540) is 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea is CN1C(=O)[C@@H](N(C(N)=O)c2cccc(OCCN3CCOCC3)c2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea?
The InChIKey is FTYHPWGGRIYREI-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-32-25-13-6-5-12-24(25)26(21-8-3-2-4-9-21)31-27(28(32)35)34(29(30)36)22-10-7-11-23(20-22)38-19-16-33-14-17-37-18-15-33/h5-7,10-13,20-21,27H,2-4,8-9,14-19H2,1H3,(H2,30,36)/t27-/m1/s1.
What are the key properties of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea?
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea has a molecular weight of 519.65 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea is sourced from PubChem (CID 22865540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).