1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea

C31H39N5O3 — CID 15840122

IUPAC1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)CCC2)N[C@@H]1N=C(C2CCCCC2)c2ccccc2N(CCN2CCOCC2)C1=O
InChIInChI=1S/C31H39N5O3/c37-30-29(34-31(38)32-25-14-13-22-9-6-10-24(22)21-25)33-28(23-7-2-1-3-8-23)26-11-4-5-12-27(26)36(30)16-15-35-17-19-39-20-18-35/h4-5,11-14,21,23,29H,1-3,6-10,15-20H2,(H2,32,34,38)/t29-/m0/s1
InChIKeyCDXIRQMISUVWMH-LJAQVGFWSA-N
MW529.69 g/mol
LogP4.37
Rot. Bonds6

About 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea

1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea (PubChem CID 15840122) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea.

Molecular Properties

Compound Name1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
PubChem CID15840122
Molecular FormulaC31H39N5O3
Molecular Weight529.69 g/mol
Exact Mass529.31
IUPAC Name1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)CCC2)N[C@@H]1N=C(C2CCCCC2)c2ccccc2N(CCN2CCOCC2)C1=O
InChIInChI=1S/C31H39N5O3/c37-30-29(34-31(38)32-25-14-13-22-9-6-10-24(22)21-25)33-28(23-7-2-1-3-8-23)26-11-4-5-12-27(26)36(30)16-15-35-17-19-39-20-18-35/h4-5,11-14,21,23,29H,1-3,6-10,15-20H2,(H2,32,34,38)/t29-/m0/s1
InChIKeyCDXIRQMISUVWMH-LJAQVGFWSA-N
XLogP4.37
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea with MolForge

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Related Compounds

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1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
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1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The IUPAC name of 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea (CID 15840122) is 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea.
What is the SMILES notation for 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The canonical SMILES for 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea is O=C(Nc1ccc2c(c1)CCC2)N[C@@H]1N=C(C2CCCCC2)c2ccccc2N(CCN2CCOCC2)C1=O.
What is the InChIKey of 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
The InChIKey is CDXIRQMISUVWMH-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39N5O3/c37-30-29(34-31(38)32-25-14-13-22-9-6-10-24(22)21-25)33-28(23-7-2-1-3-8-23)26-11-4-5-12-27(26)36(30)16-15-35-17-19-39-20-18-35/h4-5,11-14,21,23,29H,1-3,6-10,15-20H2,(H2,32,34,38)/t29-/m0/s1.
What are the key properties of 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea?
1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea has a molecular weight of 529.69 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea is sourced from PubChem (CID 15840122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).