3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

C24H30N4O5 — CID 142069756

IUPAC3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESCC[C@H](CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(NO)c1
InChIInChI=1S/C24H30N4O5/c1-2-18(14-29)25-23(30)16-7-8-22(20(13-16)26-32)27-11-9-19(10-12-27)28-21-6-4-3-5-17(21)15-33-24(28)31/h3-8,13,18-19,26,29,32H,2,9-12,14-15H2,1H3,(H,25,30)/t18-/m1/s1
InChIKeyCNRMIQFPCWIMHF-GOSISDBHSA-N
MW454.53 g/mol
LogP3.11
Rot. Bonds7

About 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (PubChem CID 142069756) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.

Molecular Properties

Compound Name3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
PubChem CID142069756
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESCC[C@H](CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(NO)c1
InChIInChI=1S/C24H30N4O5/c1-2-18(14-29)25-23(30)16-7-8-22(20(13-16)26-32)27-11-9-19(10-12-27)28-21-6-4-3-5-17(21)15-33-24(28)31/h3-8,13,18-19,26,29,32H,2,9-12,14-15H2,1H3,(H,25,30)/t18-/m1/s1
InChIKeyCNRMIQFPCWIMHF-GOSISDBHSA-N
XLogP3.11
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The IUPAC name of 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (CID 142069756) is 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.
What is the SMILES notation for 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The canonical SMILES for 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is CC[C@H](CO)NC(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c(NO)c1.
What is the InChIKey of 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The InChIKey is CNRMIQFPCWIMHF-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-2-18(14-29)25-23(30)16-7-8-22(20(13-16)26-32)27-11-9-19(10-12-27)28-21-6-4-3-5-17(21)15-33-24(28)31/h3-8,13,18-19,26,29,32H,2,9-12,14-15H2,1H3,(H,25,30)/t18-/m1/s1.
What are the key properties of 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxyamino)-N-[(2R)-1-hydroxybutan-2-yl]-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is sourced from PubChem (CID 142069756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).