(3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one

C19H23N2O3+ — CID 166447181

IUPAC(3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one
SMILESC/C(=C1/C(=O)Oc2ccccc2C1O)N1CC[N+]2=C1CCCCC2
InChIInChI=1S/C19H23N2O3/c1-13(21-12-11-20-10-6-2-3-9-16(20)21)17-18(22)14-7-4-5-8-15(14)24-19(17)23/h4-5,7-8,18,22H,2-3,6,9-12H2,1H3/q+1/b17-13-
InChIKeyAXBPHJKPXDNJTB-LGMDPLHJSA-N
MW327.40 g/mol
LogP2.21
Rot. Bonds1

About (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one

(3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one (PubChem CID 166447181) has the molecular formula C19H23N2O3+ and a molecular weight of 327.40 g/mol. Its IUPAC name is (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one.

Molecular Properties

Compound Name(3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one
PubChem CID166447181
Molecular FormulaC19H23N2O3+
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one
SMILESC/C(=C1/C(=O)Oc2ccccc2C1O)N1CC[N+]2=C1CCCCC2
InChIInChI=1S/C19H23N2O3/c1-13(21-12-11-20-10-6-2-3-9-16(20)21)17-18(22)14-7-4-5-8-15(14)24-19(17)23/h4-5,7-8,18,22H,2-3,6,9-12H2,1H3/q+1/b17-13-
InChIKeyAXBPHJKPXDNJTB-LGMDPLHJSA-N
XLogP2.21
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one?
The IUPAC name of (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one (CID 166447181) is (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one.
What is the SMILES notation for (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one?
The canonical SMILES for (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one is C/C(=C1/C(=O)Oc2ccccc2C1O)N1CC[N+]2=C1CCCCC2.
What is the InChIKey of (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one?
The InChIKey is AXBPHJKPXDNJTB-LGMDPLHJSA-N. The full InChI is InChI=1S/C19H23N2O3/c1-13(21-12-11-20-10-6-2-3-9-16(20)21)17-18(22)14-7-4-5-8-15(14)24-19(17)23/h4-5,7-8,18,22H,2-3,6,9-12H2,1H3/q+1/b17-13-.
What are the key properties of (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one?
(3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one has a molecular weight of 327.40 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[1-(3,5,6,7,8,9-hexahydro-2H-imidazo[1,2-a]azepin-4-ium-1-yl)ethylidene]-4-hydroxy-4H-chromen-2-one is sourced from PubChem (CID 166447181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).