N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide

C19H31N7O4 — CID 11502686

IUPACN-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide
SMILESO=CN(O)C[C@H]1CCCCCCCCc2nc(nc(N3CCOCC3)n2)NNC1=O
InChIInChI=1S/C19H31N7O4/c27-14-26(29)13-15-7-5-3-1-2-4-6-8-16-20-18(24-23-17(15)28)22-19(21-16)25-9-11-30-12-10-25/h14-15,29H,1-13H2,(H,23,28)(H,20,21,22,24)/t15-/m1/s1
InChIKeyBQIGFWOBZPZOMR-OAHLLOKOSA-N
MW421.50 g/mol
LogP0.90
Rot. Bonds4

About N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide

N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide (PubChem CID 11502686) has the molecular formula C19H31N7O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide.

Molecular Properties

Compound NameN-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide
PubChem CID11502686
Molecular FormulaC19H31N7O4
Molecular Weight421.50 g/mol
Exact Mass421.24
IUPAC NameN-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide
SMILESO=CN(O)C[C@H]1CCCCCCCCc2nc(nc(N3CCOCC3)n2)NNC1=O
InChIInChI=1S/C19H31N7O4/c27-14-26(29)13-15-7-5-3-1-2-4-6-8-16-20-18(24-23-17(15)28)22-19(21-16)25-9-11-30-12-10-25/h14-15,29H,1-13H2,(H,23,28)(H,20,21,22,24)/t15-/m1/s1
InChIKeyBQIGFWOBZPZOMR-OAHLLOKOSA-N
XLogP0.90
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide?
The IUPAC name of N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide (CID 11502686) is N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide.
What is the SMILES notation for N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide?
The canonical SMILES for N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide is O=CN(O)C[C@H]1CCCCCCCCc2nc(nc(N3CCOCC3)n2)NNC1=O.
What is the InChIKey of N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide?
The InChIKey is BQIGFWOBZPZOMR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H31N7O4/c27-14-26(29)13-15-7-5-3-1-2-4-6-8-16-20-18(24-23-17(15)28)22-19(21-16)25-9-11-30-12-10-25/h14-15,29H,1-13H2,(H,23,28)(H,20,21,22,24)/t15-/m1/s1.
What are the key properties of N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide?
N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide has a molecular weight of 421.50 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[[(5R)-16-morpholin-4-yl-4-oxo-2,3,15,17,18-pentazabicyclo[12.3.1]octadeca-1(17),14(18),15-trien-5-yl]methyl]formamide is sourced from PubChem (CID 11502686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).