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

C15H21N2O+ — CID 170407270

IUPAC2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESc1ccc(OC2CC[N+]3=C(CCCCC3)N2)cc1
InChIInChI=1S/C15H20N2O/c1-3-7-13(8-4-1)18-15-10-12-17-11-6-2-5-9-14(17)16-15/h1,3-4,7-8,15H,2,5-6,9-12H2/p+1
InChIKeyAUBYXZJBDGCPDH-UHFFFAOYSA-O
MW245.35 g/mol
LogP2.37
Rot. Bonds2

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

2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 170407270) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID170407270
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESc1ccc(OC2CC[N+]3=C(CCCCC3)N2)cc1
InChIInChI=1S/C15H20N2O/c1-3-7-13(8-4-1)18-15-10-12-17-11-6-2-5-9-14(17)16-15/h1,3-4,7-8,15H,2,5-6,9-12H2/p+1
InChIKeyAUBYXZJBDGCPDH-UHFFFAOYSA-O
XLogP2.37
TPSA24.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium;phenyl carbonate
CID 178179791
4-phenoxyazetidin-2-one
CID 14054149
magnesium;cyclohexyloxybenzene;hydride
CID 174438663
2-phenoxycyclooctan-1-ol
CID 22247671
1-cyclohexyloxy-4-phenoxybenzene
CID 70600234
(2S,3R)-3-phenoxy-2-phenylpiperidine
CID 97356138
cyclohexyloxybenzene;methanol;piperidine-2,6-dione
CID 172630786
4-(4-phenoxycyclohexylidene)cyclohexan-1-ol
CID 67824653
(3R)-3-phenoxypiperidine
CID 42553363
2-phenoxycyclobutan-1-one
CID 12791410
2-phenoxycyclopentane-1-thiol
CID 130451527
10-diphenoxyphosphoryl-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium chloride
CID 11122666

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 170407270) is 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is c1ccc(OC2CC[N+]3=C(CCCCC3)N2)cc1.
What is the InChIKey of 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is AUBYXZJBDGCPDH-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N2O/c1-3-7-13(8-4-1)18-15-10-12-17-11-6-2-5-9-14(17)16-15/h1,3-4,7-8,15H,2,5-6,9-12H2/p+1.
What are the key properties of 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 245.35 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 170407270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).