4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one

C18H31BrN4O — CID 168818633

IUPAC4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one
SMILESCC1CCCCC1CN1CCN(C2CNNC(=O)C2Br)CC12CC2
InChIInChI=1S/C18H31BrN4O/c1-13-4-2-3-5-14(13)11-23-9-8-22(12-18(23)6-7-18)15-10-20-21-17(24)16(15)19/h13-16,20H,2-12H2,1H3,(H,21,24)
InChIKeyQRBPMWJAQRYNMD-UHFFFAOYSA-N
MW399.38 g/mol
LogP1.73
Rot. Bonds3

About 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one

4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one (PubChem CID 168818633) has the molecular formula C18H31BrN4O and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one
PubChem CID168818633
Molecular FormulaC18H31BrN4O
Molecular Weight399.38 g/mol
Exact Mass398.17
IUPAC Name4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one
SMILESCC1CCCCC1CN1CCN(C2CNNC(=O)C2Br)CC12CC2
InChIInChI=1S/C18H31BrN4O/c1-13-4-2-3-5-14(13)11-23-9-8-22(12-18(23)6-7-18)15-10-20-21-17(24)16(15)19/h13-16,20H,2-12H2,1H3,(H,21,24)
InChIKeyQRBPMWJAQRYNMD-UHFFFAOYSA-N
XLogP1.73
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one?
The IUPAC name of 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one (CID 168818633) is 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one.
What is the SMILES notation for 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one?
The canonical SMILES for 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one is CC1CCCCC1CN1CCN(C2CNNC(=O)C2Br)CC12CC2.
What is the InChIKey of 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one?
The InChIKey is QRBPMWJAQRYNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrN4O/c1-13-4-2-3-5-14(13)11-23-9-8-22(12-18(23)6-7-18)15-10-20-21-17(24)16(15)19/h13-16,20H,2-12H2,1H3,(H,21,24).
What are the key properties of 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one?
4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one has a molecular weight of 399.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-[(2-methylcyclohexyl)methyl]-4,7-diazaspiro[2.5]octan-7-yl]diazinan-3-one is sourced from PubChem (CID 168818633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).