1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea

C18H25N5O3 — CID 138016075

IUPAC1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
SMILESCC(C)Oc1cccc(CNC(=O)NCc2nnc3n2CCOCC3)c1
InChIInChI=1S/C18H25N5O3/c1-13(2)26-15-5-3-4-14(10-15)11-19-18(24)20-12-17-22-21-16-6-8-25-9-7-23(16)17/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,19,20,24)
InChIKeyJDPKJDNJDJFKMY-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.64
Rot. Bonds6

About 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea

1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea (PubChem CID 138016075) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
PubChem CID138016075
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
SMILESCC(C)Oc1cccc(CNC(=O)NCc2nnc3n2CCOCC3)c1
InChIInChI=1S/C18H25N5O3/c1-13(2)26-15-5-3-4-14(10-15)11-19-18(24)20-12-17-22-21-16-6-8-25-9-7-23(16)17/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,19,20,24)
InChIKeyJDPKJDNJDJFKMY-UHFFFAOYSA-N
XLogP1.64
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea with MolForge

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Related Compounds

1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138015942
N-[2-[(3-propan-2-yloxyphenyl)methylcarbamoylamino]ethyl]acetamide
CID 122556142
1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55922865
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111020303
1-[1-(2-methylpropyl)piperidin-4-yl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 51122734
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111251427
1-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138016114
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yloxyphenyl)methyl]urea
CID 55909982
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-propan-2-yloxybenzamide
CID 94134147
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2S)-3-methyl-2-morpholin-4-ylbutyl]urea
CID 95126429
1-[3-(difluoromethoxy)phenyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51081801
1-benzyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 47079982

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The IUPAC name of 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea (CID 138016075) is 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The canonical SMILES for 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea is CC(C)Oc1cccc(CNC(=O)NCc2nnc3n2CCOCC3)c1.
What is the InChIKey of 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
The InChIKey is JDPKJDNJDJFKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-13(2)26-15-5-3-4-14(10-15)11-19-18(24)20-12-17-22-21-16-6-8-25-9-7-23(16)17/h3-5,10,13H,6-9,11-12H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea?
1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea has a molecular weight of 359.43 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea is sourced from PubChem (CID 138016075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).