10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride

C21H26ClN2O3P — CID 11122666

IUPAC10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C1CCCC[N+]2=C1NCCC2.[Cl-]
InChIInChI=1S/C21H25N2O3P.ClH/c24-27(25-18-10-3-1-4-11-18,26-19-12-5-2-6-13-19)20-14-7-8-16-23-17-9-15-22-21(20)23;/h1-6,10-13,20H,7-9,14-17H2;1H
InChIKeyAVCVUWNGPNVITC-UHFFFAOYSA-N
MW420.88 g/mol
LogP1.30
Rot. Bonds5

About 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride

10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride (PubChem CID 11122666) has the molecular formula C21H26ClN2O3P and a molecular weight of 420.88 g/mol. Its IUPAC name is 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride.

Molecular Properties

Compound Name10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride
PubChem CID11122666
Molecular FormulaC21H26ClN2O3P
Molecular Weight420.88 g/mol
Exact Mass420.14
IUPAC Name10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)C1CCCC[N+]2=C1NCCC2.[Cl-]
InChIInChI=1S/C21H25N2O3P.ClH/c24-27(25-18-10-3-1-4-11-18,26-19-12-5-2-6-13-19)20-14-7-8-16-23-17-9-15-22-21(20)23;/h1-6,10-13,20H,7-9,14-17H2;1H
InChIKeyAVCVUWNGPNVITC-UHFFFAOYSA-N
XLogP1.30
TPSA50.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-diphenoxyphosphoryloxycyclohexyl] diphenyl phosphate
CID 98141630
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate
CID 178179791
1-cyclohexylethenyl diphenyl phosphate
CID 102084155
[cyclohexyl(phenyl)phosphoryl]oxybenzene
CID 174639588
N-[(1R,2R)-2-diphenoxyphosphorylcyclohexyl]benzamide
CID 102308889
[(1R,2R)-2-hydroxycyclohexyl] diphenyl phosphate
CID 165353141
1-[cyclohexyl-(4-fluorophenoxy)phosphoryl]oxy-4-fluorobenzene
CID 126689211
N-[(1S,2S)-2-diphenoxyphosphorylcyclohexyl]pyridine-2-carboxamide
CID 102579935
3-diphenoxyphosphoryl-1-(diphenoxyphosphorylmethyl)pyrrolidine-2,5-dione
CID 164746065
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;dihydrate
CID 21115845
diphenyl hydrogen phosphate;silane
CID 175425543

Frequently Asked Questions

What is the IUPAC name of 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride?
The IUPAC name of 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride (CID 11122666) is 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride.
What is the SMILES notation for 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride?
The canonical SMILES for 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride is O=P(Oc1ccccc1)(Oc1ccccc1)C1CCCC[N+]2=C1NCCC2.[Cl-].
What is the InChIKey of 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride?
The InChIKey is AVCVUWNGPNVITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O3P.ClH/c24-27(25-18-10-3-1-4-11-18,26-19-12-5-2-6-13-19)20-14-7-8-16-23-17-9-15-22-21(20)23;/h1-6,10-13,20H,7-9,14-17H2;1H.
What are the key properties of 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride?
10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride has a molecular weight of 420.88 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride is sourced from PubChem (CID 11122666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).