1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate

C18H20N6O4 — CID 19066048

IUPAC1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate
SMILESO.O=C(Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12)NN1CCOCC1
InChIInChI=1S/C18H18N6O3.H2O/c25-17-16-19-3-4-24(16)14-10-11-9-12(1-2-13(11)15(14)21-17)20-18(26)22-23-5-7-27-8-6-23;/h1-4,9H,5-8,10H2,(H,21,25)(H2,20,22,26);1H2
InChIKeyLESAQAIPDSDFLN-UHFFFAOYSA-N
MW384.40 g/mol
LogP0.14
Rot. Bonds2

About 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate

1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate (PubChem CID 19066048) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate.

Molecular Properties

Compound Name1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate
PubChem CID19066048
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Name1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate
SMILESO.O=C(Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12)NN1CCOCC1
InChIInChI=1S/C18H18N6O3.H2O/c25-17-16-19-3-4-24(16)14-10-11-9-12(1-2-13(11)15(14)21-17)20-18(26)22-23-5-7-27-8-6-23;/h1-4,9H,5-8,10H2,(H,21,25)(H2,20,22,26);1H2
InChIKeyLESAQAIPDSDFLN-UHFFFAOYSA-N
XLogP0.14
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate with MolForge

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Related Compounds

1-(3-cyanophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 19066023
1-(3-fluorophenyl)-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 19065994
7-oxo-N-phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-13-carboxamide
CID 54441912
N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate
CID 19066045
2-(morpholin-4-ylcarbamoylamino)benzoic acid
CID 83020338
9-(4-morpholin-4-ylbutylamino)-6,11-dihydroindeno[1,2-c]isoquinolin-5-one
CID 68900828
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid
CID 150060540
5-[8-[4-(4-morpholin-4-ylbutanoyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
CID 123870535
N-(3-iodo-2,4-dihydroindeno[1,2-c]pyrazol-6-yl)-2-morpholin-4-ylacetamide
CID 69201485
13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-7,16-dione;hydrochloride
CID 139749208
4-hydrazinyl-N-morpholin-4-ylbenzamide
CID 83025076
N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)morpholine-4-carboxamide
CID 69182135

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate?
The IUPAC name of 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate (CID 19066048) is 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate.
What is the SMILES notation for 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate?
The canonical SMILES for 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate is O.O=C(Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12)NN1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate?
The InChIKey is LESAQAIPDSDFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3.H2O/c25-17-16-19-3-4-24(16)14-10-11-9-12(1-2-13(11)15(14)21-17)20-18(26)22-23-5-7-27-8-6-23;/h1-4,9H,5-8,10H2,(H,21,25)(H2,20,22,26);1H2.
What are the key properties of 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate?
1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate has a molecular weight of 384.40 g/mol, XLogP of 0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea;hydrate is sourced from PubChem (CID 19066048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).