4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one

C24H35BrFN3O — CID 23029343

IUPAC4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one
SMILESO=C1NC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CCN1C1CCCCC1
InChIInChI=1S/C24H35BrFN3O/c25-23-7-6-20(26)17-19(23)16-18-8-12-28(13-9-18)14-10-21-11-15-29(24(30)27-21)22-4-2-1-3-5-22/h6-7,17-18,21-22H,1-5,8-16H2,(H,27,30)
InChIKeyDNAHLDJSPRIIDQ-UHFFFAOYSA-N
MW480.47 g/mol
LogP5.35
Rot. Bonds6

About 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one

4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one (PubChem CID 23029343) has the molecular formula C24H35BrFN3O and a molecular weight of 480.47 g/mol. Its IUPAC name is 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one
PubChem CID23029343
Molecular FormulaC24H35BrFN3O
Molecular Weight480.47 g/mol
Exact Mass479.19
IUPAC Name4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one
SMILESO=C1NC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CCN1C1CCCCC1
InChIInChI=1S/C24H35BrFN3O/c25-23-7-6-20(26)17-19(23)16-18-8-12-28(13-9-18)14-10-21-11-15-29(24(30)27-21)22-4-2-1-3-5-22/h6-7,17-18,21-22H,1-5,8-16H2,(H,27,30)
InChIKeyDNAHLDJSPRIIDQ-UHFFFAOYSA-N
XLogP5.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one?
The IUPAC name of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one (CID 23029343) is 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one.
What is the SMILES notation for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one?
The canonical SMILES for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one is O=C1NC(CCN2CCC(Cc3cc(F)ccc3Br)CC2)CCN1C1CCCCC1.
What is the InChIKey of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one?
The InChIKey is DNAHLDJSPRIIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BrFN3O/c25-23-7-6-20(26)17-19(23)16-18-8-12-28(13-9-18)14-10-21-11-15-29(24(30)27-21)22-4-2-1-3-5-22/h6-7,17-18,21-22H,1-5,8-16H2,(H,27,30).
What are the key properties of 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one?
4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one has a molecular weight of 480.47 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[(2-bromo-5-fluorophenyl)methyl]piperidin-1-yl]ethyl]-1-cyclohexyl-1,3-diazinan-2-one is sourced from PubChem (CID 23029343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).