3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one

C29H35F2N3O2+2 — CID 91448309

IUPAC3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one
SMILESCCCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C(C1OC(=O)c3c[nH]c[n+]31)CC2(CC)CC
InChIInChI=1S/C29H34F2N3O2/c1-4-7-8-9-10-19-11-12-34-24(13-19)26-21(14-20(30)15-23(26)31)22(16-29(34,5-2)6-3)27-33-18-32-17-25(33)28(35)36-27/h11-15,17-18,22,27H,4-10,16H2,1-3H3/q+1/p+1
InChIKeyREVVULGDKNRTRF-UHFFFAOYSA-O
MW495.61 g/mol
LogP6.03
Rot. Bonds8

About 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one

3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one (PubChem CID 91448309) has the molecular formula C29H35F2N3O2+2 and a molecular weight of 495.61 g/mol. Its IUPAC name is 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one.

Molecular Properties

Compound Name3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one
PubChem CID91448309
Molecular FormulaC29H35F2N3O2+2
Molecular Weight495.61 g/mol
Exact Mass495.27
IUPAC Name3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one
SMILESCCCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C(C1OC(=O)c3c[nH]c[n+]31)CC2(CC)CC
InChIInChI=1S/C29H34F2N3O2/c1-4-7-8-9-10-19-11-12-34-24(13-19)26-21(14-20(30)15-23(26)31)22(16-29(34,5-2)6-3)27-33-18-32-17-25(33)28(35)36-27/h11-15,17-18,22,27H,4-10,16H2,1-3H3/q+1/p+1
InChIKeyREVVULGDKNRTRF-UHFFFAOYSA-O
XLogP6.03
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.61
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one?
The IUPAC name of 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one (CID 91448309) is 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one.
What is the SMILES notation for 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one?
The canonical SMILES for 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one is CCCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C(C1OC(=O)c3c[nH]c[n+]31)CC2(CC)CC.
What is the InChIKey of 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one?
The InChIKey is REVVULGDKNRTRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34F2N3O2/c1-4-7-8-9-10-19-11-12-34-24(13-19)26-21(14-20(30)15-23(26)31)22(16-29(34,5-2)6-3)27-33-18-32-17-25(33)28(35)36-27/h11-15,17-18,22,27H,4-10,16H2,1-3H3/q+1/p+1.
What are the key properties of 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one?
3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one has a molecular weight of 495.61 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-diethyl-10,12-difluoro-2-hexyl-7,8-dihydropyrido[2,1-a][2]benzazepin-5-ium-8-yl)-3,6-dihydroimidazo[1,5-c][1,3]oxazol-4-ium-1-one is sourced from PubChem (CID 91448309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).