4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium — IUPAC name, SMILES, InChIKey & properties

Name: 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium

4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (PubChem CID 160522169) has the molecular formula C90H73N9O7S+6 and a molecular weight of 1424.70 g/mol. Its IUPAC name is 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

Molecular Properties

Compound Name	4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
PubChem CID	160522169
Molecular Formula	C90H73N9O7S+6
Molecular Weight	1424.70 g/mol
Exact Mass	1423.53
IUPAC Name	4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium
SMILES	Cc1cccc2c1OC[n+]1ccccc1-2.Cc1cccc2c1OC[n+]1cccnc1-2.c1c[nH]c(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1ccc(-c2cccc3c2OC[n+]2ccccc2-3)nc1.c1coc(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1
InChI	InChI=1S/C17H13N2O.C16H13N2O.C16H12NO2.C16H12NOS.C13H12NO.C12H11N2O/c1-3-10-18-15(8-1)13-6-5-7-14-16-9-2-4-11-19(16)12-20-17(13)14;1-2-10-18-11-19-16-12(14-7-4-9-17-14)5-3-6-13(16)15(18)8-1;1-2-9-17-11-19-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-18-15;1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15;1-10-5-4-6-11-12-7-2-3-8-14(12)9-15-13(10)11;1-9-4-2-5-10-11(9)15-8-14-7-3-6-13-12(10)14/h1-11H,12H2;1-10,17H,11H2;21-10H,11H2;2-8H,9H2,1H3;2-7H,8H2,1H3/q6+1
InChIKey	DCPRLTKWOHMBOI-UHFFFAOYSA-N
XLogP	17.00
TPSA	133.37 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	4
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1424.70
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Analyze 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The IUPAC name of 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium (CID 160522169) is 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium.

What is the SMILES notation for 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The canonical SMILES for 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is Cc1cccc2c1OC[n+]1ccccc1-2.Cc1cccc2c1OC[n+]1cccnc1-2.c1c[nH]c(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1ccc(-c2cccc3c2OC[n+]2ccccc2-3)nc1.c1coc(-c2cccc3c2OC[n+]2ccccc2-3)c1.c1csc(-c2cccc3c2OC[n+]2ccccc2-3)c1.

What is the InChIKey of 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

The InChIKey is DCPRLTKWOHMBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2O.C16H13N2O.C16H12NO2.C16H12NOS.C13H12NO.C12H11N2O/c1-3-10-18-15(8-1)13-6-5-7-14-16-9-2-4-11-19(16)12-20-17(13)14;1-2-10-18-11-19-16-12(14-7-4-9-17-14)5-3-6-13(16)15(18)8-1;1-2-9-17-11-19-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-18-15;1-2-9-17-11-18-16-12(14(17)7-1)5-3-6-13(16)15-8-4-10-19-15;1-10-5-4-6-11-12-7-2-3-8-14(12)9-15-13(10)11;1-9-4-2-5-10-11(9)15-8-14-7-3-6-13-12(10)14/h1-11H,12H2;1-10,17H,11H2;2*1-10H,11H2;2-8H,9H2,1H3;2-7H,8H2,1H3/q6*+1.

What are the key properties of 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium?

Where does this data come from?

All data for 4-(furan-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-methyl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;8-methyl-6H-pyrimido[1,2-c][1,3]benzoxazin-5-ium;4-pyridin-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-(1H-pyrrol-2-yl)-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium;4-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-7-ium is sourced from PubChem (CID 160522169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).