6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one

C23H31N5O2 — CID 25141795

IUPAC6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)O3)CCN1C1CCCCC1
InChIInChI=1S/C23H31N5O2/c1-16-14-27(9-10-28(16)20-5-3-2-4-6-20)15-19-13-25-26-22(19)17-7-8-21-18(11-17)12-24-23(29)30-21/h7-8,11,13,16,20H,2-6,9-10,12,14-15H2,1H3,(H,24,29)(H,25,26)/t16-/m1/s1
InChIKeyPDCUQVZWLFORRN-MRXNPFEDSA-N
MW409.53 g/mol
LogP3.52
Rot. Bonds4

About 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one

6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 25141795) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID25141795
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)O3)CCN1C1CCCCC1
InChIInChI=1S/C23H31N5O2/c1-16-14-27(9-10-28(16)20-5-3-2-4-6-20)15-19-13-25-26-22(19)17-7-8-21-18(11-17)12-24-23(29)30-21/h7-8,11,13,16,20H,2-6,9-10,12,14-15H2,1H3,(H,24,29)(H,25,26)/t16-/m1/s1
InChIKeyPDCUQVZWLFORRN-MRXNPFEDSA-N
XLogP3.52
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one (CID 25141795) is 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The canonical SMILES for 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is C[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)O3)CCN1C1CCCCC1.
What is the InChIKey of 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is PDCUQVZWLFORRN-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-16-14-27(9-10-28(16)20-5-3-2-4-6-20)15-19-13-25-26-22(19)17-7-8-21-18(11-17)12-24-23(29)30-21/h7-8,11,13,16,20H,2-6,9-10,12,14-15H2,1H3,(H,24,29)(H,25,26)/t16-/m1/s1.
What are the key properties of 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one?
6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 409.53 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R)-4-cyclohexyl-3-methylpiperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 25141795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).